2-Chloronaphthalene-1,4-dione

Introduction

CAS No. :	1010-60-2	MDL No. :	MFCD00029187
Formula :	C10H5ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCTJHVLTAJTPBV-UHFFFAOYSA-N
M.W :	192.60	Pubchem ID :	13891
Synonyms :		Chemical Name :	2-Chloronaphthalene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.04
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.293 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.437 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0427 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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