Benzothiazole-2-carboxylic acid

Introduction

CAS No. :	3622-04-6	MDL No. :	MFCD02682025
Formula :	C8H5NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUVDQMYRPUHXPB-UHFFFAOYSA-N
M.W :	179.20	Pubchem ID :	585053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.58
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.478 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.154 mg/ml ; 0.000859 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.815 mg/ml ; 0.00455 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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