2-Iminothiolane hydrochloride

Introduction

CAS No. :	4781-83-3	MDL No. :	MFCD00039013
Formula :	C4H8ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATGUDZODTABURZ-UHFFFAOYSA-N
M.W :	137.63	Pubchem ID :	13166855
Synonyms :	2-Iminothiolane hydrochloride	Chemical Name :	2-Iminothiolane hydrochloride

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.37
TPSA :	49.15 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	2.7 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	0.767 mg/ml ; 0.00557 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	12.1 mg/ml ; 0.0879 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P302+P352-P304+P341-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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