4-Cyano-2,6-difluorobenzoic acid

Introduction

CAS No. :	181073-82-5	MDL No. :	MFCD09835199
Formula :	C8H3F2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QJDLXGDIYHMIDN-UHFFFAOYSA-N
M.W :	183.11	Pubchem ID :	44557933
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.03
TPSA :	61.09 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.41 mg/ml ; 0.00769 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.02 mg/ml ; 0.00555 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.703 mg/ml ; 0.00384 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:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
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