Perfluoroheptanoic acid

Introduction

CAS No. :	375-85-9	MDL No. :	MFCD00039604
Formula :	C7HF13O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWBAMYVPMDSJGQ-UHFFFAOYSA-N
M.W :	364.06	Pubchem ID :	67818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	15.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.43
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	9.27
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	4.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.015 mg/ml ; 0.0000412 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.0064 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.272 mg/ml ; 0.000746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.38

Signal Word:	Danger	Class:	8
Precautionary Statements:	P201-P202-P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3265
Hazard Statements:	H302-H314-H360-H372	Packing Group:	Ⅱ
GHS Pictogram:

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