7-(Difluoromethoxy)-N-(trans-4-(2-hydroxypropan-2-yl)cyclohexyl)quinoline-3-carboxamide

Introduction

CAS No. :	2101626-26-8	MDL No. :	MFCD32067944
Formula :	C20H24F2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRWMWDLEUYLURJ-UHFFFAOYSA-N
M.W :	378.41	Pubchem ID :	129247606
Synonyms :	MFCD32067944	Chemical Name :	7-(Difluoromethoxy)-N-(trans-4-(2-hydroxypropan-2-yl)cyclohexyl)quinoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.88
TPSA :	71.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0123 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.0034 mg/ml ; 0.00000898 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.44
Solubility :	0.00137 mg/ml ; 0.00000361 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.24

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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