550998-58-8 Methyl 6-methoxybenzo[b]thiophene-2-carboxylate

Introduction

CAS No. :	550998-58-8	MDL No. :	MFCD07371543
Formula :	C11H10O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMGJIYVZMYUFSI-UHFFFAOYSA-N
M.W :	222.26	Pubchem ID :	53486111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.6
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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0851 mg/ml ; 0.000383 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0174 mg/ml ; 0.0000781 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0621 mg/ml ; 0.000279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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