N-((3-Fluoro-2'-methyl-[2,4'-bipyridin]-5-yl)methyl)-9H-carbazole-2-carboxamide

Introduction

CAS No. :	2036044-77-4	MDL No. :	MFCD31630804
Formula :	C25H19FN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOMFFTZBKYVUOE-UHFFFAOYSA-N
M.W :	410.44	Pubchem ID :	132578555
Synonyms :	Porcupine-IN-1	Chemical Name :	N-((3-Fluoro-2'-methyl-[2,4'-bipyridin]-5-yl)methyl)-9H-carbazole-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.08
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.24
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	5.42
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	5.93
Consensus Log Po/w :	4.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00213 mg/ml ; 0.00000519 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00174 mg/ml ; 0.00000424 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.23
Solubility :	0.0000000241 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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