trans-2,5-Dimethylpiperazine

Introduction

CAS No. :	2815-34-1	MDL No. :	MFCD00070516
Formula :	C6H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSMWYRLQHIXVAP-OLQVQODUSA-N
M.W :	114.19	Pubchem ID :	220672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.28
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.81
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	31.9 mg/ml ; 0.279 mol/l
Class :	Very soluble
Log S (Ali) :	-0.07
Solubility :	97.9 mg/ml ; 0.857 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	5.11 mg/ml ; 0.0448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P210-P240-P241-P264-P280-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P312-P405-P501	UN#:	2926
Hazard Statements:	H228-H303-H311-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine