In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
October 7th, 2010 | 16 | Yes |
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 2.54 | 8.06 | -102.51 | 3 | 2 | 2 | 21 | 226.408 | 1 | ↓ |
Hi High (pH 8-9.5) | 2.54 | 6.77 | -30.07 | 2 | 2 | 1 | 16 | 225.4 | 1 | ↓ |
Popular Name: (3S)-N1,N3-dimethyl-N1-(4-methylcyclohexyl)butane-1,3-diamine (3S)-N1,N3-dimethyl-N1-(4-methyl…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 2.40 | 7.47 | -103.55 | 3 | 2 | 2 | 21 | 214.397 | 5 | ↓ |
Hi High (pH 8-9.5) | 2.40 | 6.18 | -34.2 | 2 | 2 | 1 | 16 | 213.389 | 5 | ↓ |
Hi High (pH 8-9.5) | 2.40 | 5.2 | -35.3 | 2 | 2 | 1 | 20 | 213.389 | 5 | ↓ |
Popular Name: (3S)-N3-ethyl-N1-methyl-N1-(4-methylcyclohexyl)butane-1,3-diamine (3S)-N3-ethyl-N1-methyl-N1-(4-me…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 2.78 | 8.52 | -103.03 | 3 | 2 | 2 | 21 | 228.424 | 6 | ↓ |
Hi High (pH 8-9.5) | 2.78 | 7.49 | -30.82 | 2 | 2 | 1 | 16 | 227.416 | 6 | ↓ |
Hi High (pH 8-9.5) | 2.78 | 6.25 | -34.04 | 2 | 2 | 1 | 20 | 227.416 | 6 | ↓ |
Popular Name: (3R)-N3-ethyl-N1-methyl-N1-(4-methylcyclohexyl)butane-1,3-diamine (3R)-N3-ethyl-N1-methyl-N1-(4-me…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 2.78 | 8.31 | -103.76 | 3 | 2 | 2 | 21 | 228.424 | 6 | ↓ |
Hi High (pH 8-9.5) | 2.78 | 7.12 | -34.23 | 2 | 2 | 1 | 16 | 227.416 | 6 | ↓ |
Hi High (pH 8-9.5) | 2.78 | 5.9 | -34.08 | 2 | 2 | 1 | 20 | 227.416 | 6 | ↓ |
Popular Name: (3S)-N1-methyl-N1-(4-methylcyclohexyl)-N3-propyl-butane-1,3-diamine (3S)-N1-methyl-N1-(4-methylcyclo…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.28 | 9.29 | -105.05 | 3 | 2 | 2 | 21 | 242.451 | 7 | ↓ |
Hi High (pH 8-9.5) | 3.28 | 7.02 | -34.89 | 2 | 2 | 1 | 20 | 241.443 | 7 | ↓ |
Hi High (pH 8-9.5) | 3.28 | 8.24 | -30.97 | 2 | 2 | 1 | 16 | 241.443 | 7 | ↓ |
Popular Name: (3R)-N1-methyl-N1-(4-methylcyclohexyl)-N3-propyl-butane-1,3-diamine (3R)-N1-methyl-N1-(4-methylcyclo…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.28 | 9.06 | -105.79 | 3 | 2 | 2 | 21 | 242.451 | 7 | ↓ |
Hi High (pH 8-9.5) | 3.28 | 6.8 | -34.58 | 2 | 2 | 1 | 20 | 241.443 | 7 | ↓ |
Hi High (pH 8-9.5) | 3.28 | 7.87 | -34.37 | 2 | 2 | 1 | 16 | 241.443 | 7 | ↓ |
Popular Name: (3R)-N1-(4-ethylcyclohexyl)-N1,N3-dimethyl-butane-1,3-diamine (3R)-N1-(4-ethylcyclohexyl)-N1,N…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.09 | 8.33 | -103.69 | 3 | 2 | 2 | 21 | 228.424 | 6 | ↓ |
Hi High (pH 8-9.5) | 3.09 | 7.21 | -30.95 | 2 | 2 | 1 | 16 | 227.416 | 6 | ↓ |
Hi High (pH 8-9.5) | 3.09 | 6.06 | -35.05 | 2 | 2 | 1 | 20 | 227.416 | 6 | ↓ |
Popular Name: (3S)-N1-(4-ethylcyclohexyl)-N1,N3-dimethyl-butane-1,3-diamine (3S)-N1-(4-ethylcyclohexyl)-N1,N…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.09 | 8.34 | -103.56 | 3 | 2 | 2 | 21 | 228.424 | 6 | ↓ |
Hi High (pH 8-9.5) | 3.09 | 7.05 | -34.25 | 2 | 2 | 1 | 16 | 227.416 | 6 | ↓ |
Hi High (pH 8-9.5) | 3.09 | 5.9 | -34.91 | 2 | 2 | 1 | 20 | 227.416 | 6 | ↓ |
Popular Name: (3R)-N3-ethyl-N1-(4-ethylcyclohexyl)-N1-methyl-butane-1,3-diamine (3R)-N3-ethyl-N1-(4-ethylcyclohe…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.47 | 9.17 | -103.63 | 3 | 2 | 2 | 21 | 242.451 | 7 | ↓ |
Hi High (pH 8-9.5) | 3.47 | 8.15 | -30.99 | 2 | 2 | 1 | 16 | 241.443 | 7 | ↓ |
Hi High (pH 8-9.5) | 3.47 | 6.74 | -34.13 | 2 | 2 | 1 | 20 | 241.443 | 7 | ↓ |
Popular Name: (3S)-N3-ethyl-N1-(4-ethylcyclohexyl)-N1-methyl-butane-1,3-diamine (3S)-N3-ethyl-N1-(4-ethylcyclohe…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.47 | 9.17 | -103.29 | 3 | 2 | 2 | 21 | 242.451 | 7 | ↓ |
Hi High (pH 8-9.5) | 3.47 | 7.98 | -34.36 | 2 | 2 | 1 | 16 | 241.443 | 7 | ↓ |
Hi High (pH 8-9.5) | 3.47 | 6.9 | -34.17 | 2 | 2 | 1 | 20 | 241.443 | 7 | ↓ |
Popular Name: (3S)-N1-(4-ethylcyclohexyl)-N1-methyl-N3-propyl-butane-1,3-diamine (3S)-N1-(4-ethylcyclohexyl)-N1-m…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.97 | 9.68 | -106.51 | 3 | 2 | 2 | 21 | 256.478 | 8 | ↓ |
Hi High (pH 8-9.5) | 3.97 | 7.24 | -34.87 | 2 | 2 | 1 | 20 | 255.47 | 8 | ↓ |
Hi High (pH 8-9.5) | 3.97 | 8.65 | -31.5 | 2 | 2 | 1 | 16 | 255.47 | 8 | ↓ |
Popular Name: (3R)-N1-(4-ethylcyclohexyl)-N1-methyl-N3-propyl-butane-1,3-diamine (3R)-N1-(4-ethylcyclohexyl)-N1-m…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.97 | 9.93 | -105.65 | 3 | 2 | 2 | 21 | 256.478 | 8 | ↓ |
Hi High (pH 8-9.5) | 3.97 | 7.5 | -34.85 | 2 | 2 | 1 | 20 | 255.47 | 8 | ↓ |
Hi High (pH 8-9.5) | 3.97 | 8.73 | -34.39 | 2 | 2 | 1 | 16 | 255.47 | 8 | ↓ |