(9H-Fluoren-9-yl)methyl 4-(aminomethyl)piperidine-1-carboxylate hydrochloride

Introduction

CAS No. :	391248-14-9	MDL No. :	MFCD02179398
Formula :	C21H25ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJPZHAOBBSZRGF-UHFFFAOYSA-N
M.W :	372.89	Pubchem ID :	2756494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.39
TPSA :	55.56 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 :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00961 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00722 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.00103 mg/ml ; 0.00000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.88

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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