2,3,4,5,6-Pentafluorobenzonitrile

Introduction

CAS No. :	773-82-0	MDL No. :	MFCD00001775
Formula :	C7F5N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXWJGZQOGXGSSC-UHFFFAOYSA-N
M.W :	193.07	Pubchem ID :	69882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.95
TPSA :	23.79 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.362 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.03 mg/ml ; 0.00535 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0253 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P304+P340+P312-P403+P235	UN#:	1993
Hazard Statements:	H302+H312+H332-H315-H319-H225	Packing Group:	Ⅲ
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