1-Methyl-1H-imidazole-2-thiol

Introduction

CAS No. :	85916-84-3	MDL No. :	N/A
Formula :	C4H6N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMRYVIKBURPHAH-UHFFFAOYSA-N
M.W :	114.17	Pubchem ID :	1349907
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.74
TPSA :	56.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	4.64 mg/ml ; 0.0406 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	6.29 mg/ml ; 0.0551 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	16.1 mg/ml ; 0.141 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P272-P280-P302+P352+P333+P313+P363-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H317-H360	Packing Group:	Ⅲ
GHS Pictogram:

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