(S)-4-Benzylthiazolidine-2-thione

Introduction

CAS No. :	171877-39-7	MDL No. :	MFCD06658216
Formula :	C10H11NS2	Boiling Point :	-
Linear Structure Formula :	SC(S)NHCH(CH2C6H5)CH2	InChI Key :	SLDUGQISGRPGAW-VIFPVBQESA-N
M.W :	209.33	Pubchem ID :	11458470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.81
TPSA :	69.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.144 mg/ml ; 0.000689 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.021 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0456 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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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