1,4-Difluoro-2,3-dimethylbenzene

Introduction

CAS No. :	1736-90-9	MDL No. :	MFCD04973769
Formula :	C8H8F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPAQTSZVOILIGO-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	581530
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.29
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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.156 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.441 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.028 mg/ml ; 0.000197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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