33851-23-9 Methyl 7-chloro-3-hydroxybenzo[b]thiophene-2-carboxylate

Introduction

CAS No. :	33851-23-9	MDL No. :	MFCD29233626
Formula :	C10H7ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSCCHUBNXONIII-UHFFFAOYSA-N
M.W :	242.68	Pubchem ID :	68543686
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.14
TPSA :	74.77 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) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0174 mg/ml ; 0.0000716 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00146 mg/ml ; 0.00000602 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.083 mg/ml ; 0.000342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.53

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

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