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CAS 133627-47-1 3-PyridineCarboxamide,Nevirapine molecular structure lightbox
CAS RN: 133627-47-1

3-PyridineCarboxamide,Nevirapine

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  • Product code: starshine_CAS133627-47-1
  • Purity/Analytical Methods: >99.0%
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133627-47-1 / N-(2-chloro-4-methyl-3-pyridinyl)-2-(cyclopropylamino)pyridine-3-carboxamide

Standard CAS: 133627-47-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133627-47-1
Multi CAS
No
Molecular Formula
C15H15ClN4O
Molecular Weight
302.760000
Exact Mass
302.093439
SMILES
CC1=C(C(=NC=C1)Cl)NC(=O)C2=C(N=CC=C2)NC3CC3
InChI
InChI=1S/C15H15ClN4O/c1-9-6-8-17-13(16)12(9)20-15(21)11-3-2-7-18-14(11)19-10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H,20,21)
InChIKey
GURGGHUREHGAMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.82
TPSA
66.91

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
3.4
Consensus LogP
3.19
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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