Ethyl 5-methoxybenzo[b]thiophene-2-carboxylate

Introduction

CAS No. :	40862-88-2	MDL No. :	MFCD13180956
Formula :	C12H12O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBXKYFARHLNLDY-UHFFFAOYSA-N
M.W :	236.29	Pubchem ID :	13527237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.4
TPSA :	63.77 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	3.84
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0545 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00781 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.026 mg/ml ; 0.00011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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