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Details of : 2-Methylpent-2-Ene
Canonical Smiles : CCC=C(C)C
Inchi Key : JMMZCWZIJXAGKW-UHFFFAOYSA-N
IUPAC : 2-methylpent-2-ene
Pubchem ID : 12243
Smiles : CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 84.09
Volume : 109.696
Density : 0.767
nHA : 0
nHD : 0
nRot : 1
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 0
logS : -3.213
logP: 3.561
logD7.4 : 3.299
ABSORPTION
Caco-2 Permeability : -4.234
MDCK Permeability : 0.0000229199
Pgp-inhibitor : 0.002
Pgp-substrate : 0.004
HIA : 0.004
F20% : 0.81
F30% : 0.473
DISTRIBUTION
PPB : 0.89572
VD : 3.641
BBB Penetration : 0.97
Fu : 0.126698
METABOLISM
CYP 1A2 inhibitor : 0.926
CYP 1A2 substrate : 0.672
CYP 2C19 inhibitor : 0.233
CYP 2C19 substrate : 0.864
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.748
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.3
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.226
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MEDICINAL CHEMISTRY
QED : 0.428
SAscore : 2.628
Fsp : 0.667
MCE-18 : 0
NPscore : 1.477
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.53
DILI : 0.04
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.025
Skin Sensitization : 0.342
Carcinogencity : 0.258
Eye Corrosion : 0.97
Eye Irritation : 0.991
Respiratory Toxicity : 0.089
Bioconcentration Factor : 1.723
IGC50 : 2.379
LC50FM : 3.365
LC50DM : 5.135
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.011
NR-Aromatase : 0.003
NR-ER : 0.172
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.002
SR-ARE : 0.014
SR-ATAD5 : 0.004
SR-HSE : 0.331
SR-MMP : 0.009
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.581
t1/2 : 0.602
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