ID: ALA463612

Max Phase: Preclinical

Molecular Formula: C15H23BrO

Molecular Weight: 299.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC[C@]2(CC1)C(C)=C[C@@H](O)[C@H](Br)C2(C)C

Standard InChI:  InChI=1S/C15H23BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,9,12-13,17H,6-8H2,1-4H3/t12-,13+,15+/m1/s1

Standard InChI Key:  GBUVGHSRKIJUDI-IPYPFGDCSA-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: 299.25

Molecular Weight (Monoisotopic): 298.0932

AlogP: 4.21

#Rotatable Bonds: 0

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.74

CX Basic pKa:

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.52

Np Likeness Score: 3.26

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