1-(2,4-Dichlorophenyl)thiourea

Introduction

CAS No. :	6326-14-3	MDL No. :	MFCD00022161
Formula :	C7H6Cl2N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HSWCDFOASWNGOM-UHFFFAOYSA-N
M.W :	221.11	Pubchem ID :	2746442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	56.27
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.319 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.106 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0729 mg/ml ; 0.00033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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