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CAS 7421-40-1 Carbenoxolone disodium molecular structure lightbox
CAS RN: 7421-40-1

Carbenoxolone disodium

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  • Product code: starshine_CAS7421-40-1
  • Purity/Analytical Methods: >99.0%
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7421-40-1 / disodium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

Standard CAS: 7421-40-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7421-40-1
Multi CAS
Yes
Molecular Formula
C34H48NA2O7
Molecular Weight
614.700000
Exact Mass
614.319542
InChI
InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1
InChIKey
BQENDLAVTKRQMS-SBBGFIFASA-L

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
148.56
TPSA
123.63

LogP / Solubility

WLOGP
-1.83
MLOGP
-1.56
XLogP3
-1.83
Consensus LogP
-1.74
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5

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