ID: ALA470127

Max Phase: Preclinical

Molecular Formula: C23H38O

Molecular Weight: 330.56

Molecule Type: Small molecule

Representations

Synonyms (1): 3-[10'(Z)-Heptadecenyl]Phenol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1

Standard InChI:  InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h7-8,17,19-21,24H,2-6,9-16,18H2,1H3/b8-7-

Standard InChI Key:  BIEZSEGUHJMPKG-FPLPWBNLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.56

Molecular Weight (Monoisotopic): 330.2923

AlogP: 7.58

#Rotatable Bonds: 15

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 8.93

CX LogD: 8.93

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.26

Np Likeness Score: 0.77

References

1. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS..  (1998)  Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba.,  61  (7): [PMID:9677265] [10.1021/np970367q]

2. Akhtar MN, Lam KW, Abas F, Maulidiani, Ahmad S, Shah SA, Atta-Ur-Rahman, Choudhary MI, Lajis NH..  (2011)  New class of acetylcholinesterase inhibitors from the stem bark of Knema laurina and their structural insights.,  21  (13): [PMID:21641207] [10.1016/j.bmcl.2011.04.065]

Source

Source(1):

• Scientific Literature