Perfluorophenyl diphenylphosphinate

Introduction

CAS No. :	138687-69-1	MDL No. :	MFCD00192380
Formula :	C18H10F5O2P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OOWSDKUFKGVADH-UHFFFAOYSA-N
M.W :	384.24	Pubchem ID :	4652311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.62
TPSA :	36.11 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	4.86
Log Po/w (WLOGP) :	6.79
Log Po/w (MLOGP) :	6.08
Log Po/w (SILICOS-IT) :	5.71
Consensus Log Po/w :	5.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.53
Solubility :	0.00113 mg/ml ; 0.00000294 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00171 mg/ml ; 0.00000444 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.52
Solubility :	0.00000116 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.98

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P280-P305+P351+P338-P308+P313	UN#:	2811
Hazard Statements:	H315-H317-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

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