CAS RN: 137975-06-5
Mozavaptan
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS137975-06-5
- Purity/Analytical Methods: >99.0%
137975-06-5 / N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
Basic Information
CAS
137975-06-5
Multi CAS
No
Molecular Formula
C27H29N3O2
Molecular Weight
427.500000
Exact Mass
427.225977
SMILES
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C
InChI
InChI=1S/C27H29N3O2/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)
InChIKey
WRNXUQJJCIZICJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
129.35
TPSA
52.65
LogP / Solubility
WLOGP
5.29
MLOGP
4.68
XLogP3
4.5
Consensus LogP
4.82
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
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)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one
- CAS RN: 137977-97-0
- Product Code: SSC-047914
-
7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one
- CAS RN: 137982-91-3
- Product Code: starshine_CAS137982-91-3
- Purity/Analytical method: >99.0%
-
-
Carbamic acid, (3-chloro-2-oxopropyl)-, 1,1-dimethylethyl ester (9CI)
- CAS RN: 137990-82-0
- Product Code: SSC-047943
-
-
