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

Introduction

CAS No. :	122734-32-1	MDL No. :	MFCD06808585
Formula :	C8H18N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GKWGBMHXVRSFRT-UHFFFAOYSA-N
M.W :	174.24	Pubchem ID :	3435744
Synonyms :		Chemical Name :	tert-Butyl (2-(methylamino)ethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.89
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	25.2 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	13.0 mg/ml ; 0.0745 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.46 mg/ml ; 0.00839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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