tert-Butyl 3-(aminomethyl)-4-methylpiperazine-1-carboxylate

Introduction

CAS No. :	1369237-75-1	MDL No. :	MFCD22035431
Formula :	C11H23N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNXNJAZGVHGWSC-UHFFFAOYSA-N
M.W :	229.32	Pubchem ID :	77474534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.92
TPSA :	58.8 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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	21.4 mg/ml ; 0.0935 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	33.3 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	38.8 mg/ml ; 0.169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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