3-Chlorophenylthiourea

Introduction

CAS No. :	4947-89-1	MDL No. :	MFCD00022165
Formula :	C7H7ClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSYZRUOXXOTVAV-UHFFFAOYSA-N
M.W :	186.66	Pubchem ID :	2734794
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 :	51.26
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.3 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0544 mg/ml ; 0.000291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.258 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H300	Packing Group:	Ⅱ
GHS Pictogram:

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