Diphenylcarbamoyl chloride

Introduction

CAS No. :	83-01-2	MDL No. :	MFCD00000633
Formula :	C13H10ClNO	Boiling Point :	-
Linear Structure Formula :	ClCON(C6H5)2	InChI Key :	XNBKKRFABABBPM-UHFFFAOYSA-N
M.W :	231.68	Pubchem ID :	65741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.27
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0618 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.155 mg/ml ; 0.00067 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00349 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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