64038-64-8 Ethyl 2-mercapto-1H-imidazole-4-carboxylate

Introduction

CAS No. :	64038-64-8	MDL No. :	MFCD02091509
Formula :	C6H8N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PONOGPICUOALRU-UHFFFAOYSA-N
M.W :	172.20	Pubchem ID :	2736338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.93
TPSA :	93.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.14 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (Ali) :	-2.66
Solubility :	0.375 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.59 mg/ml ; 0.0151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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