Methyl 6-chlorobenzo[b]thiophene-2-carboxylate

Introduction

CAS No. :	104795-85-9	MDL No. :	MFCD09027103
Formula :	C10H7ClO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YKNFICOVOXVEIN-UHFFFAOYSA-N
M.W :	226.68	Pubchem ID :	18526200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.11
TPSA :	54.54 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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0253 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00585 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0206 mg/ml ; 0.0000908 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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