N-Benzyl-4-chloro-N-cyclohexylbenzamide

Introduction

CAS No. :	945714-67-0	MDL No. :	MFCD22378757
Formula :	C20H22ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDFKWGIBQMHSOH-UHFFFAOYSA-N
M.W :	327.85	Pubchem ID :	24752728
Synonyms :		Chemical Name :	N-Benzyl-4-chloro-N-cyclohexylbenzamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.76
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	5.31
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	4.74
Consensus Log Po/w :	4.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00174 mg/ml ; 0.00000532 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.49
Solubility :	0.00107 mg/ml ; 0.00000325 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.63
Solubility :	0.0000767 mg/ml ; 0.000000234 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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