Perfluorovaleric acid

Introduction

CAS No. :	2706-90-3	MDL No. :	MFCD00040211
Formula :	C5HF9O2	Boiling Point :	-
Linear Structure Formula :	HOOC(CF2)3CF3	InChI Key :	CXZGQIAOTKWCDB-UHFFFAOYSA-N
M.W :	264.05	Pubchem ID :	75921
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.53
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	6.32
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.234 mg/ml ; 0.000886 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.114 mg/ml ; 0.000432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.87 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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