ID: ALA463613

Max Phase: Preclinical

Molecular Formula: C15H23BrO2

Molecular Weight: 315.25

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12C=C[C@@](C)(O)CC2

Standard InChI:  InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3/t11-,12-,14+,15-/m0/s1

Standard InChI Key:  RLCBOPJHZRVMGC-VIRABCJISA-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 315.25

Molecular Weight (Monoisotopic): 314.0881

AlogP: 3.18

#Rotatable Bonds: 0

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 3.29

References

1. König GM, Wright AD..  (1997)  Laurencia rigida: chemical investigations of its antifouling dichloromethane extract.,  60  (10): [PMID:9358636] [10.1021/np970181r]

Source

Source(1):

• Scientific Literature