(4-Chloro-3-nitrophenyl)(4-fluorophenyl)methanone

Introduction

CAS No. :	31431-16-0	MDL No. :	MFCD03840494
Formula :	C13H7ClFNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZUMMQWOIAMKUOT-UHFFFAOYSA-N
M.W :	279.65	Pubchem ID :	3015564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.11
TPSA :	62.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.014 mg/ml ; 0.0000501 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.92
Solubility :	0.00337 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00204 mg/ml ; 0.00000731 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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