6-(3-Fluorophenyl)nicotinic acid

Introduction

CAS No. :	582325-22-2	MDL No. :	MFCD06410387
Formula :	C12H8FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYDONGYKOJEHSZ-UHFFFAOYSA-N
M.W :	217.20	Pubchem ID :	24729972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.59
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.239 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.324 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0136 mg/ml ; 0.0000628 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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