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CAS 595-14-2 Soyasapogenol C molecular structure lightbox
CAS RN: 595-14-2

Soyasapogenol C

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  • Product code: starshine_CAS595-14-2
  • Purity/Analytical Methods: >99.0%
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595-14-2 / (3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol

Standard CAS: 595-14-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
595-14-2
Multi CAS
Yes
Molecular Formula
C30H48O2
Molecular Weight
440.700000
Exact Mass
440.365431
InChI
InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1
InChIKey
VNGUCOGHCJHFID-FLZFTVBESA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.04
TPSA
40.46

LogP / Solubility

WLOGP
6.92
MLOGP
6.12
XLogP3
8.2
Consensus LogP
7.08
Log S (ESOL)
-6.86
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.39
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)
-0.5

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
8

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