UCSF

ZINC00403036

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 4th, 2005 12 Yes

Popular Name: 1-(4-Methoxyphenyl)propan-2-amine 1-(4-Methoxyphenyl)propan-2-amine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 50505-80-1 , 58993-79-6 , 64-13-1 , [58993-79-6]

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) 1.38 3.31 -42.35 3 2 1 37 166.244 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.28e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 300 0.76 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 173 0.79 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 250 0.77 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 173 0.79 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 250 0.77 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 173 0.79 Binding ≤ 10μM

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