3-Methyl-1,1-diphenylurea

Introduction

CAS No. :	13114-72-2	MDL No. :	MFCD00043722
Formula :	C14H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMFYAZJNDOZIFV-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	25711
Synonyms :		Chemical Name :	3-Methyl-1,1-diphenylurea

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.08
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.487 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.6 mg/ml ; 0.00708 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00511 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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