34576-94-8 3,6-Dichlorobenzo[b]thiophene-2-carboxylic acid

Introduction

CAS No. :	34576-94-8	MDL No. :
Formula :	C9H4Cl2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAHPIJMQJAZYTM-UHFFFAOYSA-N
M.W :	247.10	Pubchem ID :	739884
Synonyms :		Chemical Name :	3,6-Dichlorobenzo[b]thiophene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
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 :	58.8
TPSA :	65.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0113 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.14
Solubility :	0.00179 mg/ml ; 0.00000723 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0275 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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