2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Introduction

CAS No. :	4815-28-5	MDL No. :	MFCD00111277
Formula :	C9H12N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFAKFORHXDNYEN-UHFFFAOYSA-N
M.W :	196.27	Pubchem ID :	290223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.25
TPSA :	97.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.652 mg/ml ; 0.00332 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0519 mg/ml ; 0.000265 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.91 mg/ml ; 0.00975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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