4-Chloro-2-(trifluoromethyl)nicotinic acid

Introduction

CAS No. :	1018678-39-1	MDL No. :	MFCD22546902
Formula :	C7H3ClF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LORVMHLMFSWALD-UHFFFAOYSA-N
M.W :	225.55	Pubchem ID :	59553896
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.21
TPSA :	50.19 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.517 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.556 mg/ml ; 0.00247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.278 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine