(3,4-Difluorophenyl)(phenyl)methanone

Introduction

CAS No. :	85118-07-6	MDL No. :	MFCD00009892
Formula :	C13H8F2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZJTYHSBOZAQQGF-UHFFFAOYSA-N
M.W :	218.20	Pubchem ID :	569908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.23
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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0226 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0337 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.000813 mg/ml ; 0.00000372 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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