1-(3-Bromophenyl)thiourea

Introduction

CAS No. :	21327-14-0	MDL No. :	MFCD00060440
Formula :	C7H7BrN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBRVSIPVHYWULW-UHFFFAOYSA-N
M.W :	231.11	Pubchem ID :	2735619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.95
TPSA :	70.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.135 mg/ml ; 0.000585 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0362 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.183 mg/ml ; 0.000791 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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