Benzyl N-(2-aminoethyl)carbamate hydrochloride

Introduction

CAS No. :	18807-71-1	MDL No. :	MFCD00270150
Formula :	C10H15ClN2O2	Boiling Point :	-
Linear Structure Formula :	NH2CH2CH2NHCO2CH2C6H5·HCl	InChI Key :	QMLKQXIAPAAIEJ-UHFFFAOYSA-N
M.W :	230.69	Pubchem ID :	12715871
Synonyms :		Chemical Name :	Benzyl N-(2-aminoethyl)carbamate hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.98
TPSA :	64.35 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.67 mg/ml ; 0.00724 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.728 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.232 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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