1-(p-Tolyl)thiourea

Introduction

CAS No. :	622-52-6	MDL No. :	MFCD00041190
Formula :	C8H10N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VXLFMCZPFIKKDZ-UHFFFAOYSA-N
M.W :	166.24	Pubchem ID :	722833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.21
TPSA :	70.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.54 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.22 mg/ml ; 0.00734 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.398 mg/ml ; 0.00239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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

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