2-(Cyclopropanecarboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Introduction

CAS No. :	329221-38-7	MDL No. :	MFCD00785286
Formula :	C13H16N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VATFNEMGBRWLHI-UHFFFAOYSA-N
M.W :	264.34	Pubchem ID :	673481
Synonyms :		Chemical Name :	2-(Cyclopropanecarboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.66
TPSA :	100.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.395 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.028 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.285 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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