(R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide

Introduction

CAS No. :	1923833-60-6	MDL No. :	MFCD31729367
Formula :	C24H24ClFN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRTIYQIPSAGSBP-KLAILNCOSA-N
M.W :	410.91	Pubchem ID :	121328278
Synonyms :	BMS-986205;ONO-7701	Chemical Name :	(R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.05
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	6.55
Log Po/w (WLOGP) :	6.81
Log Po/w (MLOGP) :	4.97
Log Po/w (SILICOS-IT) :	5.99
Consensus Log Po/w :	5.59

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.59
Solubility :	0.000105 mg/ml ; 0.000000256 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.23
Solubility :	0.0000242 mg/ml ; 0.0000000589 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.67
Solubility :	0.000000885 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.5

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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