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Details of : 2-methyl-(CAS)
Canonical Smiles : CC(=C)C#N
Inchi Key : GYCMBHHDWRMZGG-UHFFFAOYSA-N
IUPAC : 2-methylprop-2-enenitrile
Pubchem ID : 31368
Smiles : C=C(C)C#N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 67.04
Volume : 80.828
Density : 0.829
nHA : 1
nHD : 0
nRot : 0
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 0
Stereo Centers : 0
TPSA : 23.79
logS : -0.614
logP: 0.777
logD7.4 : 0.72
ABSORPTION
Caco-2 Permeability : -4.221
MDCK Permeability : 0.000059618
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.396513
VD : 0.914
BBB Penetration : 0.984
Fu : 0.618538
METABOLISM
CYP 1A2 inhibitor : 0.82
CYP 1A2 substrate : 0.713
CYP 2C19 inhibitor : 0.18
CYP 2C19 substrate : 0.749
CYP 2C9 inhibitor : 0.038
CYP 2C9 substrate : 0.288
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.521
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.288
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 3.087
Fsp : 0.25
MCE-18 : 0
NPscore : 0.241
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.794
DILI : 0.193
AMES Toxicity : 0.065
Rat Oral Acute Toxicity : 0.959
FDAMDD : 0.108
Skin Sensitization : 0.752
Carcinogencity : 0.85
Eye Corrosion : 0.989
Eye Irritation : 0.995
Respiratory Toxicity : 0.9
Bioconcentration Factor : 0.515
IGC50 : 1.971
LC50FM : 2.853
LC50DM : 3.262
NR-AR : 0.026
NR-AR-LBD: 0.007
NR-AhR : 0.01
NR-Aromatase : 0.096
NR-ER : 0.127
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.005
SR-ARE : 0.033
SR-ATAD5 : 0.01
SR-HSE : 0.014
SR-MMP : 0.006
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.089
t1/2 : 0.841
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