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Plant List having: 1,2-Epoxy-1,2,5.9,9-pentamethyl-spiro(3.5)non-5-ene
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Details of : 1,2-Epoxy-1,2,5.9,9-pentamethyl-spiro(3.5)non-5-ene
Canonical Smiles : CC1C(=C)CC12C(=CCCC2(C)C)C
Inchi Key : LIQNPNVLDOIQFZ-UHFFFAOYSA-N
IUPAC : 3,5,9,9-tetramethyl-2-methylidenespiro[3.5]non-5-ene
Pubchem ID : 577131
Smiles : CC1C(=C)CC12C(=CCCC2(C)C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 190.17
Volume : 228.314
Density : 0.833
nHA : 0
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -5.239
logP: 4.753
logD7.4 : 4.369
ABSORPTION
Caco-2 Permeability : -4.479
MDCK Permeability : 0.0000164173
Pgp-inhibitor : 0.27
Pgp-substrate : 0
HIA : 0.004
F20% : 0.874
F30% : 0.019
DISTRIBUTION
PPB : 0.915316
VD : 2.535
BBB Penetration : 0.908
Fu : 0.0685838
METABOLISM
CYP 1A2 inhibitor : 0.285
CYP 1A2 substrate : 0.644
CYP 2C19 inhibitor : 0.282
CYP 2C19 substrate : 0.93
CYP 2C9 inhibitor : 0.19
CYP 2C9 substrate : 0.779
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.862
CYP 3A4 inhibitor : 0.145
CYP 3A4 substrate : 0.24
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MEDICINAL CHEMISTRY
QED : 0.499
SAscore : 4.937
Fsp : 0.714
MCE-18 : 52.5
NPscore : 2.455
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.125
DILI : 0.106
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.117
FDAMDD : 0.043
Skin Sensitization : 0.061
Carcinogencity : 0.486
Eye Corrosion : 0.03
Eye Irritation : 0.926
Respiratory Toxicity : 0.55
Bioconcentration Factor : 3.113
IGC50 : 3.816
LC50FM : 4.723
LC50DM : 5.482
NR-AR : 0.021
NR-AR-LBD: 0.006
NR-AhR : 0.004
NR-Aromatase : 0.122
NR-ER : 0.067
NR-ER-LBD : 0.167
NR-PPAR-gamma : 0.004
SR-ARE : 0.045
SR-ATAD5 : 0.006
SR-HSE : 0.211
SR-MMP : 0.228
SR-p53 : 0.009
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 : 11.407
t1/2 : 0.066
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