2-Chloro-1,4-difluoro-3-methylbenzene

Introduction

CAS No. :	90292-64-1	MDL No. :	MFCD12922611
Formula :	C7H5ClF2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKMLOQCUFPXYLI-UHFFFAOYSA-N
M.W :	162.56	Pubchem ID :	13251513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.33
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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.0899 mg/ml ; 0.000553 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.264 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0183 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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