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CAS 508-01-0 SOYASAPOGENOL A(P) molecular structure lightbox
CAS RN: 508-01-0

SOYASAPOGENOL A(P)

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  • Product code: starshine_CAS508-01-0
  • Purity/Analytical Methods: >99.0%
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508-01-0 / (3R,4S,4aR,6aR,6aS,6bR,9S,10S,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol

Standard CAS: 508-01-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
508-01-0
Multi CAS
Yes
Molecular Formula
C30H50O4
Molecular Weight
474.700000
Exact Mass
474.370910
InChI
InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20?,21-,22+,23+,24-,26-,27+,28-,29-,30-/m1/s1
InChIKey
CDDWAYFUFNQLRZ-POFPXMCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.93
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
134.91
TPSA
80.92

LogP / Solubility

WLOGP
5.08
MLOGP
4.51
XLogP3
5.8
Consensus LogP
5.13
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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