2,4-Difluoro-1-methylbenzene

Introduction

CAS No. :	452-76-6	MDL No. :	MFCD00000332
Formula :	C7H6F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPXDAIBTYWGBSL-UHFFFAOYSA-N
M.W :	128.12	Pubchem ID :	67983
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	31.32
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.258 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	0.939 mg/ml ; 0.00733 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.0638 mg/ml ; 0.000498 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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