103860-60-2 2,3-Dihydroxynaphthalene-1,4-dicarbaldehyde

Introduction

CAS No. :	103860-60-2	MDL No. :	MFCD09800457
Formula :	C12H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJAASVGCSYYWPZ-UHFFFAOYSA-N
M.W :	216.19	Pubchem ID :	27282156
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 :	58.77
TPSA :	74.6 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 :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.18 mg/ml ; 0.000833 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.043 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.321 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

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

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