Benzo[b]thiophene-5-carboxylic acid

Introduction

CAS No. :	2060-64-2	MDL No. :	MFCD04974042
Formula :	C9H6O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SNBYTKLWZRHESA-UHFFFAOYSA-N
M.W :	178.21	Pubchem ID :	2795444
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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.147 mg/ml ; 0.000823 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0402 mg/ml ; 0.000226 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 :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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