(9H-Fluoren-9-yl)methyl 4-hydroxypiperidine-1-carboxylate

Introduction

CAS No. :	351184-42-4	MDL No. :	MFCD03426240
Formula :	C20H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DANUFRHHXWZNIK-UHFFFAOYSA-N
M.W :	323.39	Pubchem ID :	1502083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.07
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0398 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0485 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00366 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.69

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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