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CAS 19865-87-3 Cabralealactone molecular structure lightbox
CAS RN: 19865-87-3

Cabralealactone

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  • Product code: starshine_CAS19865-87-3
  • Purity/Analytical Methods: >99.0%
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19865-87-3 / (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one

Standard CAS: 19865-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19865-87-3
Multi CAS
No
Molecular Formula
C27H42O3
Molecular Weight
414.600000
Exact Mass
414.313395
SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CCC(=O)O5)C
InChI
InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1
InChIKey
NOLGXQBEFHYZHI-QPBHWVAKSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.93
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
117.74
TPSA
43.37

LogP / Solubility

WLOGP
6.34
MLOGP
5.6
XLogP3
6.5
Consensus LogP
6.15
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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