1-(3-(benzyloxy)-2-fluoro-6-nitrophenyl)propan-2-one

Introduction

CAS No. :	288385-98-8	MDL No. :	MFCD09838836
Formula :	C16H14FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWDPRNDZBPRZKC-UHFFFAOYSA-N
M.W :	303.29	Pubchem ID :	11289663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.98
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0797 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0232 mg/ml ; 0.0000765 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.00108 mg/ml ; 0.00000357 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

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

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