1,4-Dichloro-2-methoxybenzene

Introduction

CAS No. :	1984-58-3	MDL No. :	MFCD00061123
Formula :	C7H6Cl2O	Boiling Point :	No data available
Linear Structure Formula :	Cl2(OCH3)C6H3	InChI Key :	QKMNFFSBZRGHDJ-UHFFFAOYSA-N
M.W :	177.03	Pubchem ID :	16125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.95
TPSA :	9.23 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 :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0664 mg/ml ; 0.000375 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.106 mg/ml ; 0.000601 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0312 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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