Allyl (2-aminoethyl)carbamate hydrochloride

Introduction

CAS No. :	1049722-41-9	MDL No. :	MFCD05865258
Formula :	C6H13ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QDHZJBPUFKOFBA-UHFFFAOYSA-N
M.W :	180.63	Pubchem ID :	16213719
Synonyms :		Chemical Name :	Allyl (2-aminoethyl)carbamate hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.63
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	0.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	25.7 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	7.71 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	22.8 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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