2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid

Introduction

CAS No. :	5936-58-3	MDL No. :	MFCD00466265
Formula :	C9H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYOLDVOOOYZSJM-UHFFFAOYSA-N
M.W :	197.25	Pubchem ID :	3108410
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.11
TPSA :	91.56 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	1.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.252 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0146 mg/ml ; 0.0000741 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.16 mg/ml ; 0.016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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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