2,6-Naphthalenedicarboxylic Acid

Introduction

CAS No. :	1141-38-4	MDL No. :	MFCD00004105
Formula :	C12H8O4	Boiling Point :	-
Linear Structure Formula :	(HCOO)CCHCHCCCHCHC(COOH)CHCH	InChI Key :	RXOHFPCZGPKIRD-UHFFFAOYSA-N
M.W :	216.19	Pubchem ID :	14357
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) :	0.79
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 :	1.95

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:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine