2,3-Dimethoxynaphthalene-1,4-dione

Introduction

CAS No. :	6956-96-3	MDL No. :	MFCD00184331
Formula :	C12H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEGDFCCYTFPECB-UHFFFAOYSA-N
M.W :	218.21	Pubchem ID :	3136
Synonyms :	NSC 69355	Chemical Name :	2,3-Dimethoxynaphthalene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.03
TPSA :	52.6 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.592 mg/ml ; 0.00271 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.457 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0664 mg/ml ; 0.000304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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