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CAS 138470-70-9 Mozavaptan Hydrochloride molecular structure lightbox
CAS RN: 138470-70-9

Mozavaptan Hydrochloride

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  • Product code: starshine_CAS138470-70-9
  • Purity/Analytical Methods: >99.0%
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138470-70-9 / N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride

Standard CAS: 138470-70-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
138470-70-9
Multi CAS
No
Molecular Formula
C27H30ClN3O2
Molecular Weight
464.000000
Exact Mass
463.202655
SMILES
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C.Cl
InChI
InChI=1S/C27H29N3O2.ClH/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30;/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31);1H
InChIKey
MOROBKPIULFQDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
136.6
TPSA
52.65

LogP / Solubility

WLOGP
5.71
MLOGP
5.06
XLogP3
5.71
Consensus LogP
5.49
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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