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CAS 102636-74-8 CINPA 1 molecular structure lightbox
CAS RN: 102636-74-8

CINPA 1

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  • Product code: starshine_CAS102636-74-8
  • Purity/Analytical Methods: >99.0%
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102636-74-8 / ethyl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

CINPA1 compound | RefChem:921236 | ethyl (5-(diethylglycyl)-10,11-dihydro-5H-dibenzo(b,f)azepin-3-yl)carbamate

Standard CAS: 102636-74-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102636-74-8
Multi CAS
No
Molecular Formula
C23H29N3O3
Molecular Weight
395.500000
Exact Mass
395.220892
SMILES
CCN(CC)CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OCC
InChI
InChI=1S/C23H29N3O3/c1-4-25(5-2)16-22(27)26-20-10-8-7-9-17(20)11-12-18-13-14-19(15-21(18)26)24-23(28)29-6-3/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,24,28)
InChIKey
AYQBYSPEGRYKFA-UHFFFAOYSA-N
Synonyms
CINPA1 compound RefChem:921236 ethyl (5-(diethylglycyl)-10,11-dihydro-5H-dibenzo(b,f)azepin-3-yl)carbamate CINPA1 CINPA 1

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
115.87
TPSA
61.88

LogP / Solubility

WLOGP
4.36
MLOGP
3.86
XLogP3
3.9
Consensus LogP
4.04
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
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)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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