2,5-Dichloro-1,3-dimethylbenzene

Introduction

CAS No. :	68266-70-6	MDL No. :	MFCD29044040
Formula :	C8H8Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUXAUCXMSVFGME-UHFFFAOYSA-N
M.W :	175.06	Pubchem ID :	5324737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.39
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0157 mg/ml ; 0.0000898 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.96
Solubility :	0.0191 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00697 mg/ml ; 0.0000398 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P271-P280-P304+P340-P312-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H332	Packing Group:	N/A
GHS Pictogram:

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