Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate

Introduction

CAS No. :	22232-54-8	MDL No. :	MFCD00027421
Formula :	C7H10N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFOYWRHIYXMDOT-UHFFFAOYSA-N
M.W :	186.23	Pubchem ID :	31072
Synonyms :		Chemical Name :	Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.07
TPSA :	68.25 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.61 mg/ml ; 0.0301 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	3.99 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	50.7 mg/ml ; 0.272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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