4,4'-(Perfluoropropane-2,2-diyl)diphenol

Introduction

CAS No. :	1478-61-1	MDL No. :	MFCD00000439
Formula :	C15H10F6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFVMWEVVKGLCIJ-UHFFFAOYSA-N
M.W :	336.23	Pubchem ID :	73864
Synonyms :		Chemical Name :	4,4'-(Perfluoropropane-2,2-diyl)diphenol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.82
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	7.03
Log Po/w (MLOGP) :	3.94
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	4.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00461 mg/ml ; 0.0000137 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00307 mg/ml ; 0.00000913 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000937 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H303-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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