Methyl 4,5-difluoro-2-nitrobenzoate

Introduction

CAS No. :	1015433-96-1	MDL No. :	MFCD11042825
Formula :	C8H5F2NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHWZADUIXGMAKM-UHFFFAOYSA-N
M.W :	217.13	Pubchem ID :	21928432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.46
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.76 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.219 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.825 mg/ml ; 0.0038 mol/l
Class :	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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