Benzyl methyl(piperidin-4-yl)carbamate

Introduction

CAS No. :	553672-39-2	MDL No. :	MFCD09953015
Formula :	C14H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEKZBJSBKRVWFF-UHFFFAOYSA-N
M.W :	248.32	Pubchem ID :	18677746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.23
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.991 mg/ml ; 0.00399 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.43 mg/ml ; 0.00575 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0923 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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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