2,6-Dichloro-3-fluorobenzoic acid

Introduction

CAS No. :	178813-78-0	MDL No. :	MFCD06658165
Formula :	C7H3Cl2FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NMFMJSSFYLXQAO-UHFFFAOYSA-N
M.W :	209.00	Pubchem ID :	302625
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.38
TPSA :	37.3 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.143 mg/ml ; 0.000682 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.139 mg/ml ; 0.000664 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.107 mg/ml ; 0.000514 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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