9-Fluorenylmethyl Pentafluorophenyl Carbonate

Introduction

CAS No. :	88744-04-1	MDL No. :	MFCD00013261
Formula :	C21H11F5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBBKZVZOEBSFQX-UHFFFAOYSA-N
M.W :	406.30	Pubchem ID :	2733201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.98
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	7.81
Log Po/w (MLOGP) :	5.87
Log Po/w (SILICOS-IT) :	6.52
Consensus Log Po/w :	5.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.000343 mg/ml ; 0.000000845 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.2
Solubility :	0.000255 mg/ml ; 0.000000628 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.62
Solubility :	0.000000975 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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