(2-Amino-5-nitrophenyl)(2-fluorophenyl)methanone

Introduction

CAS No. :	344-80-9	MDL No. :	MFCD00970341
Formula :	C13H9FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTEHQPVGEHUXHI-UHFFFAOYSA-N
M.W :	260.22	Pubchem ID :	67657
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 :	1.0
Molar Refractivity :	69.5
TPSA :	88.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0582 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00663 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0177 mg/ml ; 0.0000681 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P391-P501	UN#:	N/A
Hazard Statements:	H302-H411	Packing Group:	N/A
GHS Pictogram:

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