N-((2-Bromophenyl)carbamothioyl)benzamide

Introduction

CAS No. :	5391-29-7	MDL No. :	MFCD01963005
Formula :	C14H11BrN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNXBFCJFFLDLAK-UHFFFAOYSA-N
M.W :	335.22	Pubchem ID :	4039090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.76
TPSA :	73.22 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 :	Yes
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00657 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00117 mg/ml ; 0.00000349 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.000384 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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