Methyl 6-amino-2-naphthoate

Introduction

CAS No. :	5159-59-1	MDL No. :	MFCD06797040
Formula :	C12H11NO2	Boiling Point :	No data available
Linear Structure Formula :	NH2C10H6CO2CH3	InChI Key :	LPXVPYIHRFOTJZ-UHFFFAOYSA-N
M.W :	201.22	Pubchem ID :	11995029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.63
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.24 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.168 mg/ml ; 0.000835 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0323 mg/ml ; 0.00016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

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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