N-Boc-(2-Aminoethyl)-N-methylamine

Introduction

CAS No. :	121492-06-6	MDL No. :	MFCD01317789
Formula :	C8H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYJVBVKFXDHFPQ-UHFFFAOYSA-N
M.W :	174.24	Pubchem ID :	2756424
Synonyms :		Chemical Name :	N-Boc-(2-Aminoethyl)-N-methylamine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.89
TPSA :	55.56 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	-0.31
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	35.0 mg/ml ; 0.201 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	22.2 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	19.6 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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