6-(4-Fluorophenyl)nicotinic acid

Introduction

CAS No. :	223127-24-0	MDL No. :	MFCD06410388
Formula :	C12H8FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	217.20	Pubchem ID :	-
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) :	1.73
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 :	2.11

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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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