1,3-Difluoro-2-methyl-4-nitrobenzene

Introduction

CAS No. :	79562-49-5	MDL No. :	MFCD11519030
Formula :	C7H5F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVWNNVJXXMKAPB-UHFFFAOYSA-N
M.W :	173.12	Pubchem ID :	12795486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.15
TPSA :	45.82 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	2.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.363 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.208 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.33 mg/ml ; 0.00191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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