102-07-8 1,3-Diphenylurea

Introduction

CAS No. :	102-07-8	MDL No. :	MFCD00003017
Formula :	C13H12N2O	Boiling Point :	-
Linear Structure Formula :	OC(NHC6H5)2	InChI Key :	GWEHVDNNLFDJLR-UHFFFAOYSA-N
M.W :	212.25	Pubchem ID :	7595
Synonyms :	sym-Diphenylurea;DPU;BRN 0782650;AD30;Diphenylurea, AD 30;Acardite;Carbanilide;NSC 8485;NSC 227401;N,N’-Diphenylurea

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.16
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.778 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.92 mg/ml ; 0.00903 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.00226 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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