1-(4-((3'-Chloro-6-methoxy-[1,1'-biphenyl]-3-yl)methyl)phenyl)urea

Introduction

CAS No. :	1155877-97-6	MDL No. :	MFCD22665725
Formula :	C21H19ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJJLUTWHJUDZFP-UHFFFAOYSA-N
M.W :	366.84	Pubchem ID :	57703712
Synonyms :		Chemical Name :	1-(4-((3'-Chloro-6-methoxy-[1,1'-biphenyl]-3-yl)methyl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.44
TPSA :	64.35 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 :	Yes
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	4.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00246 mg/ml ; 0.00000672 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000654 mg/ml ; 0.00000178 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.17
Solubility :	0.00000248 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

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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