443882-99-3|2-Chloro-1-((3-fluorobenzyl)oxy)-4-nitrobenzene

Introduction

CAS No. :	443882-99-3	MDL No. :	MFCD06809827
Formula :	C13H9ClFNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SFTHVDYRPHJAND-UHFFFAOYSA-N
M.W :	281.67	Pubchem ID :	7059269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.21
TPSA :	55.05 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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	3.9
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0151 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.00451 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00131 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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