3-Chloro-1-(4-fluorophenyl)propan-1-one

Introduction

CAS No. :	347-93-3	MDL No. :	MFCD00000991
Formula :	C9H8ClFO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAHQPLJUSLMHHR-UHFFFAOYSA-N
M.W :	186.61	Pubchem ID :	67672
Synonyms :		Chemical Name :	3-Chloro-1-(4-fluorophenyl)propan-1-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.2
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.73

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 :	0.498 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.11 mg/ml ; 0.00597 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0166 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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