20112-79-2 2-(Methylthio)-4,5-dihydro-1H-imidazole

Introduction

CAS No. :	20112-79-2	MDL No. :	MFCD00065015
Formula :	C4H8N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTIMDGQILFWMJI-UHFFFAOYSA-N
M.W :	116.18	Pubchem ID :	88369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.55
TPSA :	49.69 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	29.1 mg/ml ; 0.25 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	19.7 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	6.7 mg/ml ; 0.0577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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