Methyl 4-cyano-2-fluoro-5-nitrobenzoate

Introduction

CAS No. :	1149388-51-1	MDL No. :	MFCD26390065
Formula :	C9H5FN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWXKIOJKNHOIID-UHFFFAOYSA-N
M.W :	224.15	Pubchem ID :	67403309
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.22
TPSA :	95.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	1.09
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.4 mg/ml ; 0.00625 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.205 mg/ml ; 0.000914 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.33 mg/ml ; 0.00592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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