UCSF

ZINC43769566

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2010 33 No

Popular Name: (2E,4S,4aR,5aS,6R,12aR)-2-[amino(hydroxy)methylene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydr (2E,4S,4aR,5aS,6R,12aR)-2-[amino…

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CAS Number: 64-72-2

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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) -0.06 -0.08 -52.47 6 10 -1 184 477.877 2 ↓
Hi High (pH 8-9.5) -0.79 -2.73 -60.77 6 10 -1 184 477.877 1 ↓
Hi High (pH 8-9.5) -0.79 -2.64 -63.51 6 10 -1 184 477.877 1 ↓
Hi High (pH 8-9.5) 0.39 1.35 -164.61 5 10 -2 191 476.869 2 ↓
Hi High (pH 8-9.5) -1.38 1.11 -79.09 5 10 -1 185 477.877 1 ↓
Hi High (pH 8-9.5) -0.06 1.93 -224.8 4 10 -3 190 475.861 2 ↓
Hi High (pH 8-9.5) -0.06 0.91 -111.6 5 10 -2 187 476.869 2 ↓
Mid Mid (pH 6-8) -0.79 -0.39 -66.66 7 10 0 186 478.885 1 ↓
Mid Mid (pH 6-8) -0.06 -0.01 -44.61 7 10 0 186 478.885 2 ↓
Mid Mid (pH 6-8) -0.06 0.94 -129.12 5 10 -2 187 476.869 2 ↓
Mid Mid (pH 6-8) -0.06 1.1 -97.66 6 10 -1 188 477.877 2 ↓
Lo Low (pH 4.5-6) -0.79 -3.72 -18.28 7 10 0 182 478.885 1 ↓
Lo Low (pH 4.5-6) -0.79 -1.43 -47.82 8 10 1 183 479.893 1 ↓
Lo Low (pH 4.5-6) -0.79 -3.63 -17.97 7 10 0 182 478.885 1 ↓
Lo Low (pH 4.5-6) -0.79 -1.31 -52.19 8 10 1 183 479.893 1 ↓
Lo Low (pH 4.5-6) -1.38 -0.59 -41.37 7 10 1 180 479.893 1 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.