tert-Butyl (2-(benzylamino)ethyl)carbamate

Introduction

CAS No. :	174799-52-1	MDL No. :	MFCD04114275
Formula :	C14H22N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZSJCBAQDXIZTTC-UHFFFAOYSA-N
M.W :	250.34	Pubchem ID :	10634443
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.37
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.08 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.531 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00601 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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