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CAS 80434-33-9 gamma-Diasarone molecular structure lightbox
CAS RN: 80434-33-9

gamma-Diasarone

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  • Product code: starshine_CAS80434-33-9
  • Purity/Analytical Methods: >99.0%
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80434-33-9 / (1R,2R,3R)-1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

Standard CAS: 80434-33-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80434-33-9
Multi CAS
Yes
Molecular Formula
C24H32O6
Molecular Weight
416.500000
Exact Mass
416.219889
InChI
InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3/t13-,14-,21-/m1/s1
InChIKey
ZPOQFZFDKXZAGL-ZMOMAAQPSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
116.24
TPSA
55.38

LogP / Solubility

WLOGP
5.01
MLOGP
4.44
XLogP3
5.2
Consensus LogP
4.88
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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