5-Amino-1-naphthoic acid

Introduction

CAS No. :	32018-88-5	MDL No. :	MFCD00578901
Formula :	C11H9NO2	Boiling Point :	-
Linear Structure Formula :	C10H6(NH2)COOH	InChI Key :	FPKNJPIDCMAIDW-UHFFFAOYSA-N
M.W :	187.20	Pubchem ID :	13440860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.31
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.193 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0759 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.153 mg/ml ; 0.000815 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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