2,3-Dichloro-5,8-dihydroxynaphthalene-1,4-dione

Introduction

CAS No. :	14918-69-5	MDL No. :	MFCD00075261
Formula :	C10H4Cl2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFAVXUQFBGHURZ-UHFFFAOYSA-N
M.W :	259.04	Pubchem ID :	4407
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.88
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0297 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-4.77
Solubility :	0.00439 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.118 mg/ml ; 0.000457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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