95154-01-1 2-(Benzo[d]thiazol-2-ylthio)succinic acid

Introduction

CAS No. :	95154-01-1	MDL No. :	MFCD00134692
Formula :	C11H9NO4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KRDSXENYLDIORL-UHFFFAOYSA-N
M.W :	283.32	Pubchem ID :	5463760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.31
TPSA :	141.03 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.239 mg/ml ; 0.000845 mol/l
Class :	Soluble
Log S (Ali) :	-4.88
Solubility :	0.00375 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.49 mg/ml ; 0.00527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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