(R)-4-Isopropylthiazolidine-2-thione

Introduction

CAS No. :	110199-16-1	MDL No. :	MFCD06658213
Formula :	C6H11NS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWIZUGZKLJDJLE-YFKPBYRVSA-N
M.W :	161.29	Pubchem ID :	13922954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.94
TPSA :	69.42 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.02 mg/ml ; 0.00634 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0713 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	4.59 mg/ml ; 0.0284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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