4-Methylbenzo[b]thiophene-2-carboxylic acid

Introduction

CAS No. :	1735-13-3	MDL No. :	MFCD07377057
Formula :	C10H8O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OCANRQFAJMJHTR-UHFFFAOYSA-N
M.W :	192.23	Pubchem ID :	605988
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.75
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0653 mg/ml ; 0.00034 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0119 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.151 mg/ml ; 0.000783 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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