Methyl 3-amino-2-naphthoate

Introduction

CAS No. :	21597-54-6	MDL No. :	MFCD03425257
Formula :	C12H11NO2	Boiling Point :	-
Linear Structure Formula :	NH2C10H6CO2CH3	InChI Key :	WHMQTPBEFHEYJI-UHFFFAOYSA-N
M.W :	201.22	Pubchem ID :	12471537
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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.107 mg/ml ; 0.00053 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0441 mg/ml ; 0.000219 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 :	1.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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