880-29-5 1-(4-Ethoxyphenyl)thiourea

Introduction

CAS No. :	880-29-5	MDL No. :	MFCD00039662
Formula :	C9H12N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGLYTNIXHPCRCF-UHFFFAOYSA-N
M.W :	196.27	Pubchem ID :	853569
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.55
TPSA :	79.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.39 mg/ml ; 0.0071 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.254 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.326 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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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