(R)-3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-2-nitropyridine

Introduction

CAS No. :	877397-70-1	MDL No. :	MFCD18207059
Formula :	C13H9Cl2FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGDOUCIQKWTGJY-SSDOTTSWSA-N
M.W :	331.13	Pubchem ID :	49765904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.82
TPSA :	67.94 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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	4.01
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00627 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.38
Solubility :	0.00139 mg/ml ; 0.00000419 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.000867 mg/ml ; 0.00000262 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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