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CAS 8001-75-0 CERESIN molecular structure lightbox
CAS RN: 8001-75-0

CERESIN

  • Product code: BeautyPersonalHomeCare-2327
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8001-75-0 / 2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

Standard CAS: 8001-75-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
8001-75-0
Multi CAS
Yes
Molecular Formula
C30H50O2
Molecular Weight
442.700000
Exact Mass
442.381081
InChI
InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3
InChIKey
DSEKYWAQQVUQTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.97
H-bond acceptors
2
H-bond donors
1
Molar refractivity
131.13
TPSA
37.3

LogP / Solubility

WLOGP
7.43
MLOGP
6.57
XLogP3
9.2
Consensus LogP
7.73
Log S (ESOL)
-7.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.7
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)
-0.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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