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CAS 10376-48-4 SHIONONE molecular structure lightbox
CAS RN: 10376-48-4

SHIONONE

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  • Product code: starshine_CAS10376-48-4
  • Purity/Analytical Methods: >99.0%
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10376-48-4 / (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one

DTXSID80908575 | AKOS015896836 | 1,4b,6a,8,10a,12a-Hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one

Standard CAS: 10376-48-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10376-48-4
Multi CAS
Yes
Molecular Formula
C30H50O
Molecular Weight
426.700000
Exact Mass
426.386166
SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C
InChI
InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
InChIKey
HXPXUNQUXCHJLL-LZQQOHPBSA-N
Synonyms
DTXSID80908575 AKOS015896836 1,4b,6a,8,10a,12a-Hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one (1R,4bS,6aS,8R,10aR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.9
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
131.9
TPSA
17.07

LogP / Solubility

WLOGP
8.77
MLOGP
7.74
XLogP3
10
Consensus LogP
8.84
Log S (ESOL)
-7.81
Class (ESOL)
Insoluble
Log S (Ali)
-9.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.07
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)
0.9

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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