3,4-Difluoroanisole

Introduction

CAS No. :	115144-40-6	MDL No. :	MFCD00010730
Formula :	C7H6F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	144.12	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.85
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.348 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	0.858 mg/ml ; 0.00595 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.126 mg/ml ; 0.000871 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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