CAS RN: 2036044-77-4
Porcupine-IN-1
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: LINP899642
2036044-77-4 / N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-9H-carbazole-2-carboxamide
Basic Information
CAS
2036044-77-4
Multi CAS
No
Molecular Formula
C25H19FN4O
Molecular Weight
410.400000
Exact Mass
410.154289
SMILES
CC1=NC=CC(=C1)C2=C(C=C(C=N2)CNC(=O)C3=CC4=C(C=C3)C5=CC=CC=C5N4)F
InChI
InChI=1S/C25H19FN4O/c1-15-10-17(8-9-27-15)24-21(26)11-16(13-28-24)14-29-25(31)18-6-7-20-19-4-2-3-5-22(19)30-23(20)12-18/h2-13,30H,14H2,1H3,(H,29,31)
InChIKey
GOMFFTZBKYVUOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
25
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
119.14
TPSA
70.67
LogP / Solubility
WLOGP
5.16
MLOGP
4.56
XLogP3
4.2
Consensus LogP
4.64
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
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)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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