Bis(pentafluorophenyl) Carbonate

Introduction

CAS No. :	59483-84-0	MDL No. :	MFCD00368353
Formula :	C13F10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOVVFSGCNWQFQT-UHFFFAOYSA-N
M.W :	394.12	Pubchem ID :	2734833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	13.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.12
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	8.86
Log Po/w (MLOGP) :	6.87
Log Po/w (SILICOS-IT) :	6.76
Consensus Log Po/w :	6.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00205 mg/ml ; 0.0000052 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.11
Solubility :	0.00304 mg/ml ; 0.00000772 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.06
Solubility :	0.000034 mg/ml ; 0.0000000863 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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