106809-14-7|2,4-Dichloro-5-fluoro-3-nitrobenzoic acid

Introduction

CAS No. :	106809-14-7	MDL No. :	MFCD03427137
Formula :	C7H2Cl2FNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PCSAPCNEJUEIGU-UHFFFAOYSA-N
M.W :	254.00	Pubchem ID :	2734259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.2
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.148 mg/ml ; 0.000581 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0239 mg/ml ; 0.0000942 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.546 mg/ml ; 0.00215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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

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