1-Benzyl-3-cyclohexyl-1-(piperidin-4-ylmethyl)urea

Introduction

CAS No. :	1629138-41-5	MDL No. :	MFCD01475985
Formula :	C20H31N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNOPAJNGRAPFKZ-UHFFFAOYSA-N
M.W :	329.48	Pubchem ID :	77050694
Synonyms :		Chemical Name :	1-Benzyl-3-cyclohexyl-1-(piperidin-4-ylmethyl)urea

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.67
TPSA :	44.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0822 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0556 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00226 mg/ml ; 0.00000687 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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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