Methyl 3-amino-5,6-dimethoxybenzo[b]thiophene-2-carboxylate

Introduction

CAS No. :	198204-16-9	MDL No. :	MFCD27996425
Formula :	C12H13NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMFCKLYXDRSRCO-UHFFFAOYSA-N
M.W :	267.30	Pubchem ID :	10539750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.49
TPSA :	99.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0937 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (Ali) :	-4.68
Solubility :	0.00557 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.129 mg/ml ; 0.000482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

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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