CAS RN: 38146-42-8

DecaMethoxine

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  • Product code: starshine_CAS38146-42-8
  • Purity/Analytical Methods: >99.0%
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38146-42-8 / 10-[dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium chloride

Standard CAS: 38146-42-8 Multi CAS: Yes

Basic Information

CAS
38146-42-8
Multi CAS
Yes
Molecular Formula
C38H74CLN2O4
Molecular Weight
658.500000
Exact Mass
657.533712
InChI
InChI=1S/C38H74N2O4.2ClH/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4;;/h29-36H,11-28H2,1-10H3;2*1H/q+2;;/p-2
InChIKey
LRQIWRXCHWNNEA-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
45
Fraction Csp3
0.95
Rotatable bonds
19
H-bond acceptors
4
Molar refractivity
183.07
TPSA
52.6

LogP / Solubility

WLOGP
5.27
MLOGP
4.69
XLogP3
5.27
Consensus LogP
5.08
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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