4-((3,4-Dimethylphenyl)amino)-7-(pyridin-4-yl)quinoline-3-carboxamide

Introduction

CAS No. :	959860-85-6	MDL No. :	MFCD28138115
Formula :	C23H20N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIICXZWYHQOUEQ-UHFFFAOYSA-N
M.W :	368.43	Pubchem ID :	25163930
Synonyms :		Chemical Name :	4-((3,4-Dimethylphenyl)amino)-7-(pyridin-4-yl)quinoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.54
TPSA :	80.9 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00213 mg/ml ; 0.00000577 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000512 mg/ml ; 0.00000139 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.72
Solubility :	0.000000694 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

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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