Naphthalene-2,7-dicarboxylic acid

Introduction

CAS No. :	2089-89-6	MDL No. :	MFCD00060862
Formula :	C12H8O4	Boiling Point :	No data available
Linear Structure Formula :	(HOOC)2C10H6	InChI Key :	WPUMVKJOWWJPRK-UHFFFAOYSA-N
M.W :	216.19	Pubchem ID :	11790598
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.113 mg/ml ; 0.000523 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.02 mg/ml ; 0.0000925 mol/l
Class :	Moderately 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:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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