CAS RN: 83199-47-7
Cholesterol-d7
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS83199-47-7
- Purity/Analytical Methods: >99.0%
83199-47-7 / (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Basic Information
CAS
83199-47-7
Multi CAS
Yes
Molecular Formula
C27H46O
Molecular Weight
393.700000
Exact Mass
393.398803
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i1D3,2D3,18D
InChIKey
HVYWMOMLDIMFJA-IFAPJKRJSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.93
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
119.05
TPSA
20.23
LogP / Solubility
WLOGP
7.39
MLOGP
6.52
XLogP3
8.7
Consensus LogP
7.54
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.91
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)
0.17
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
7
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