CAS RN: 465-18-9
16α-Hydroxy-24-methylene-3-oxo-5α-lanosta-7,9(11)-diene-21-oic acid
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS465-18-9
- Purity/Analytical Methods: >99.0%
465-18-9 / (2R)-2-[(10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Basic Information
CAS
465-18-9
Multi CAS
Yes
Molecular Formula
C31H46O4
Molecular Weight
482.700000
Exact Mass
482.339610
InChI
InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,32H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24?,26+,29-,30-,31+/m1/s1
InChIKey
KPKYWYZPIVAHKU-QLCQRAPFSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.74
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
139.68
TPSA
74.6
LogP / Solubility
WLOGP
6.74
MLOGP
5.97
XLogP3
6
Consensus LogP
6.24
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-8.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.12
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)
-0.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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