UCSF

ZINC27428713

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 37 No

Popular Name: Aprepitant Aprepitant

Find On: PubMed — Wikipedia — Google

CAS Number: 170729-80-3

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) 4.17 9.14 -13.06 2 7 0 83 534.432 8 ↓
Mid Mid (pH 6-8) 4.63 6.85 -32.24 2 7 0 88 534.432 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.94e-02 g/l DrugBank-approved
ALOGPS_SOLUBILITY 2.18e-02 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 46 0.28 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.38 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.38 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 46 0.28 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
G alpha (q) signalling events
Tachykinin receptors bind tachykinins
Xenobiotics

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