ID: ALA269538

Max Phase: Phase

Molecular Formula: C13H12N2O

Molecular Weight: 212.25

Molecule Type: Small molecule

Representations

Synonyms (1): Harmine
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc2c(c1)[nH]c1c(C)nccc12

Standard InChI:  InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

Standard InChI Key:  BXNJHAXVSOCGBA-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 212.25

Molecular Weight (Monoisotopic): 212.0950

AlogP: 3.03

#Rotatable Bonds: 1

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa: 6.15

CX LogP: 1.85

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: 0.29

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Source

Source(7):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• AstraZeneca Deposited Data
• Patent Bioactivity Data
• IMI-CARE SARS-CoV-2 Data
• Cardiff Schistosomiasis Dataset 2023