1-(2,4-Difluorophenyl)propan-1-one

Introduction

CAS No. :	85068-30-0	MDL No. :	MFCD00015507
Formula :	C9H8F2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZWOADNMVRRYDE-UHFFFAOYSA-N
M.W :	170.16	Pubchem ID :	123586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.36
TPSA :	17.07 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.459 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.902 mg/ml ; 0.0053 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0347 mg/ml ; 0.000204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:
Hazard Statements:	H227-H315-H319	Packing Group:
GHS Pictogram:

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