CAS RN: 631-87-8
retinyl stearate
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS631-87-8
- Purity/Analytical Methods: >99.0%
631-87-8 / [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] octadecanoate
Basic Information
CAS
631-87-8
Multi CAS
Yes
Molecular Formula
C38H64O2
Molecular Weight
552.900000
Exact Mass
552.490631
InChI
InChI=1S/C38H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3
InChIKey
YNGACJMSLZMZOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Fraction Csp3
0.71
Rotatable bonds
22
H-bond acceptors
2
Molar refractivity
176.63
TPSA
26.3
LogP / Solubility
WLOGP
12.32
MLOGP
10.89
XLogP3
14.7
Consensus LogP
12.64
Log S (ESOL)
-9.58
Class (ESOL)
Insoluble
Log S (Ali)
-12.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.12
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)
2.66
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
