Naphthalene-1,4-dicarboxylic acid

Introduction

CAS No. :	605-70-9	MDL No. :	MFCD00014312
Formula :	C12H8O4	Boiling Point :	-
Linear Structure Formula :	C10H8(CO2)2	InChI Key :	ABMFBCRYHDZLRD-UHFFFAOYSA-N
M.W :	216.19	Pubchem ID :	69065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.87
TPSA :	74.6 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.147 mg/ml ; 0.00068 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0308 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.321 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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