(S)-Benzyl (piperidin-2-ylmethyl)carbamate hydrochloride

Introduction

CAS No. :	1217807-36-7	MDL No. :	MFCD11112269
Formula :	C14H21ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRCZWJKQJZIRHD-ZOWNYOTGSA-N
M.W :	284.78	Pubchem ID :	45072669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.1
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.198 mg/ml ; 0.000697 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.105 mg/ml ; 0.00037 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0196 mg/ml ; 0.0000689 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

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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