Benzo[b]thiophene-4-carboxylic acid

Introduction

CAS No. :	10134-95-9	MDL No. :	MFCD01929340
Formula :	C9H6O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REVHWEJAHDLSTJ-UHFFFAOYSA-N
M.W :	178.21	Pubchem ID :	1051638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.78
TPSA :	65.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.182 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0576 mg/ml ; 0.000323 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.344 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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