602-94-8|2,3,4,5,6-Pentafluorobenzoic acid

Introduction

CAS No. :	602-94-8	MDL No. :	MFCD00002406
Formula :	C7HF5O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YZERDTREOUSUHF-UHFFFAOYSA-N
M.W :	212.07	Pubchem ID :	11770
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.19
TPSA :	37.3 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.492 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.93 mg/ml ; 0.00439 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.142 mg/ml ; 0.000668 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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