CAS RN: 83-45-4
STIGMASTANOL
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS83-45-4
- Purity/Analytical Methods: >99.0%
83-45-4 / 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Basic Information
CAS
83-45-4
Multi CAS
Yes
Molecular Formula
C29H52O
Molecular Weight
416.700000
Exact Mass
416.401816
InChI
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
LGJMUZUPVCAVPU-HRJGVYIJSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
128.24
TPSA
20.23
LogP / Solubility
WLOGP
8.1
MLOGP
7.16
XLogP3
10.2
Consensus LogP
8.49
Log S (ESOL)
-7.13
Class (ESOL)
Insoluble
Log S (Ali)
-8.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.82
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)
0.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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