1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(bis(benzo[d][1,3]dioxol-5-yl)(hydroxy)methyl)piperidine-1-carbo

Introduction

CAS No. :	1380424-42-9	MDL No. :	MFCD22987957
Formula :	C24H21F6NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXHQLPHDBLTFPM-UHFFFAOYSA-N
M.W :	549.42	Pubchem ID :	71656212
Synonyms :		Chemical Name :	1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(bis(benzo[d][1,3]dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	8
Num. H-bond acceptors :	13.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.08
TPSA :	86.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.17
Log Po/w (XLOGP3) :	5.12
Log Po/w (WLOGP) :	6.75
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	4.68

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000365 mg/ml ; 0.000000664 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.68
Solubility :	0.000114 mg/ml ; 0.000000207 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.66
Solubility :	0.0012 mg/ml ; 0.00000218 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.95

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

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