Methyl 3-acetamidothiophene-2-carboxylate

Introduction

CAS No. :	22288-79-5	MDL No. :	MFCD00100044
Formula :	C8H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVGYLIJOPUUXJN-UHFFFAOYSA-N
M.W :	199.23	Pubchem ID :	729216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.91
TPSA :	83.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.76 mg/ml ; 0.00884 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.26 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.46 mg/ml ; 0.00731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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