ID: ALA280986

Max Phase: Preclinical

Molecular Formula: C30H52O3

Molecular Weight: 460.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C

Standard InChI:  InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20?,21-,22?,23?,24+,25?,27+,28-,29-,30+/m1/s1

Standard InChI Key:  PYXFVCFISTUSOO-NKYJHZBASA-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: 460.74

Molecular Weight (Monoisotopic): 460.3916

AlogP: 6.50

#Rotatable Bonds: 4

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 3.15

References

1. Wang M, Li H, Liu W, Cao H, Hu X, Gao X, Xu F, Li Z, Hua H, Li D..  (2020)  Dammarane-type leads panaxadiol and protopanaxadiol for drug discovery: Biological activity and structural modification.,  189  [PMID:32007667] [10.1016/j.ejmech.2020.112087]

Source

Source(1):

• Scientific Literature