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CAS 916918-84-8 Ansofaxine (hydrochloride) molecular structure lightbox
CAS RN: 916918-84-8

Ansofaxine (hydrochloride)

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  • Product code: starshine_CAS916918-84-8
  • Purity/Analytical Methods: >99.0%
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916918-84-8 / [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride

Standard CAS: 916918-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
916918-84-8
Multi CAS
No
Molecular Formula
C24H32CLNO3
Molecular Weight
418.000000
Exact Mass
417.207072
InChI
InChI=1S/C24H31NO3.ClH/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24;/h7-14,22,27H,4-6,15-17H2,1-3H3;1H
InChIKey
BVWFJKQJRNSYCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
119.16
TPSA
49.77

LogP / Solubility

WLOGP
4.98
MLOGP
4.41
XLogP3
4.98
Consensus LogP
4.79
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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