Benzyl 3-(benzylamino)piperidine-1-carboxylate hydrochloride

Introduction

CAS No. :	1179362-03-8	MDL No. :	MFCD11112282
Formula :	C20H25ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDRCYKKARRFRJF-UHFFFAOYSA-N
M.W :	360.88	Pubchem ID :	45072533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.68
TPSA :	41.57 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.011 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00873 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.93
Solubility :	0.000419 mg/ml ; 0.00000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

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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