Canonical Smiles : Cc(=C)C=C
Inchi Key : Rrhgjuqnofwudk-Uhfffaoysa-N
IUPAC : 2-Methylbuta-1,3-Diene
Pubchem ID : 6557
Smiles : C=CC(=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 68.06
Volume : 89.763
Density : 0.758
nHA : 0
nHD : 0
nRot : 1
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 2
Flexibility : 0.5
Stereo Centers : 0
TPSA : 0
logS : -2.19
logP: 2.244
logD7.4 : 1.316
ABSORPTION
Caco-2 Permeability : -4.274
MDCK Permeability : 0.0000438567
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.586822
VD : 1.829
BBB Penetration : 0.965
Fu : 0.516216
METABOLISM
CYP 1A2 inhibitor : 0.363
CYP 1A2 substrate : 0.533
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.871
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.286
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.763
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.239
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MEDICINAL CHEMISTRY
QED : 0.411
SAscore : 3.033
Fsp : 0.2
MCE-18 : 0
NPscore : 1.723
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 : 0.009
H-HT : 0.173
DILI : 0.325
AMES Toxicity : 0.1
Rat Oral Acute Toxicity : 0.877
FDAMDD : 0.301
Skin Sensitization : 0.903
Carcinogencity : 0.867
Eye Corrosion : 0.984
Eye Irritation : 0.994
Respiratory Toxicity : 0.963
Bioconcentration Factor : 1.064
IGC50 : 3.763
LC50FM : 3.789
LC50DM : 3.97
NR-AR : 0.024
NR-AR-LBD: 0.022
NR-AhR : 0.023
NR-Aromatase : 0.098
NR-ER : 0.082
NR-ER-LBD : 0.117
NR-PPAR-gamma : 0.013
SR-ARE : 0.127
SR-ATAD5 : 0.021
SR-HSE : 0.086
SR-MMP : 0.007
SR-p53 : 0.053
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.037
t1/2 : 0.783
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