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CAS 1256-86-6 Cholesterol sulfate molecular structure lightbox
CAS RN: 1256-86-6

Cholesterol sulfate

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  • Product code: starshine_CAS1256-86-6
  • Purity/Analytical Methods: >99.0%
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1256-86-6 / [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Standard CAS: 1256-86-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1256-86-6
Multi CAS
No
Molecular Formula
C27H46O4S
Molecular Weight
466.700000
Exact Mass
466.311681
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
BHYOQNUELFTYRT-DPAQBDIFSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
129.47
TPSA
63.6

LogP / Solubility

WLOGP
7.22
MLOGP
6.38
XLogP3
8.2
Consensus LogP
7.27
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-8.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.52
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)
-0.44

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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