2-Amino-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

Introduction

CAS No. :	99907-84-3	MDL No. :	MFCD15529610
Formula :	C13H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SVFFDKYNFVUNGU-UHFFFAOYSA-N
M.W :	251.28	Pubchem ID :	13187694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.18
TPSA :	81.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	-1.25
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	55.1 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (Ali) :	0.03
Solubility :	268.0 mg/ml ; 1.07 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.426 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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