(9H-Fluoren-9-yl)methyl 3-hydroxyazetidine-1-carboxylate

Introduction

CAS No. :	886510-13-0	MDL No. :	MFCD08437604
Formula :	C18H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAEMQXJRXHCWDV-UHFFFAOYSA-N
M.W :	295.33	Pubchem ID :	26596500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.46
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.14 mg/ml ; 0.000476 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.242 mg/ml ; 0.000819 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0117 mg/ml ; 0.0000396 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.58

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

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