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

Introduction

CAS No. :	112257-19-9	MDL No. :	MFCD09953267
Formula :	C9H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFVRUHANEXOZGT-UHFFFAOYSA-N
M.W :	188.27	Pubchem ID :	14403871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.79
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	17.2 mg/ml ; 0.0913 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	14.0 mg/ml ; 0.0742 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.32 mg/ml ; 0.0176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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