288385-99-9|1-(2-Fluoro-3-methoxy-6-nitrophenyl)propan-2-one

Introduction

CAS No. :	288385-99-9	MDL No. :	MFCD11977234
Formula :	C10H10FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGDKNHRINLDMIS-UHFFFAOYSA-N
M.W :	227.19	Pubchem ID :	22030743
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.49
TPSA :	72.12 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.54 mg/ml ; 0.00677 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.626 mg/ml ; 0.00275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.265 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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