2,5-Dichlorobenzo-1,4-quinone

Introduction

CAS No. :	615-93-0	MDL No. :	MFCD00041736
Formula :	C6H2Cl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNXVNZRYYHFMEY-UHFFFAOYSA-N
M.W :	176.98	Pubchem ID :	12011
Synonyms :		Chemical Name :	2,5-Dichlorobenzo-1,4-quinone

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.89
TPSA :	34.14 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.71 mg/ml ; 0.00967 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.6 mg/ml ; 0.00907 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.56 mg/ml ; 0.00879 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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

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