Canonical Smiles : CN(C)CN(C)C
Inchi Key : VGIVLIHKENZQHQ-UHFFFAOYSA-N
IUPAC : N,N,N',N'-tetramethylmethanediamine
Pubchem ID : 5829
Smiles : CN(C)CN(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 102.12
Volume : 117.03
Density : 0.873
nHA : 2
nHD : 0
nRot : 2
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 6.48
logS : 1.063
logP: 0.026
logD7.4 : -0.256
ABSORPTION
Caco-2 Permeability : -5.315
MDCK Permeability : 0.000011043
Pgp-inhibitor : 0
Pgp-substrate : 0.011
HIA : 0.005
F20% : 0.007
F30% : 0.093
DISTRIBUTION
PPB : 0.125311
VD : 1.85
BBB Penetration : 0.934
Fu : 0.902673
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.531
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.943
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.145
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.926
CYP 3A4 inhibitor : 0
CYP 3A4 substrate : 0.153
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MEDICINAL CHEMISTRY
QED : 0.455
SAscore : 2.861
Fsp : 1
MCE-18 : 0
NPscore : -0.374
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.264
DILI : 0.093
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.902
FDAMDD : 0.053
Skin Sensitization : 0.914
Carcinogencity : 0.104
Eye Corrosion : 0.997
Eye Irritation : 0.846
Respiratory Toxicity : 0.977
Bioconcentration Factor : 0.186
IGC50 : 2.315
LC50FM : 2.645
LC50DM : 3.2
NR-AR : 0.002
NR-AR-LBD: 0.001
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.391
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.006
SR-ARE : 0.03
SR-ATAD5 : 0.004
SR-HSE : 0.001
SR-MMP : 0.002
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.165
t1/2 : 0.442
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