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Details of : 8,13-Epoxy-Labd-14-En-11-One
Canonical Smiles : CC1(CCCC2(C1CCC3(C2(C(=O)CC(O3)(C)C=C)O)C)C)C
Inchi Key : NDROUXDZPPPVIM-UPWFSPPHSA-N
IUPAC : (3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
Pubchem ID : 14219437
Smiles : CC1(CCCC2(C1CCC3(C2(C(=O)CC(O3)(C)C=C)O)C)C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 320.24
Volume : 349.905
Density : 0.915
nHA : 3
nHD : 1
nRot : 1
nRing : 3
Max Ring : 14
nHet: 3
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 5
TPSA : 46.53
logS : -4.797
logP: 4.294
logD7.4 : 3.958
ABSORPTION
Caco-2 Permeability : -4.784
MDCK Permeability : 0.0000180364
Pgp-inhibitor : 0.819
Pgp-substrate : 0
HIA : 0.031
F20% : 0.019
F30% : 0.038
DISTRIBUTION
PPB : 0.885511
VD : 1.225
BBB Penetration : 0.994
Fu : 0.11653
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.931
CYP 2C19 inhibitor : 0.394
CYP 2C19 substrate : 0.949
CYP 2C9 inhibitor : 0.489
CYP 2C9 substrate : 0.089
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.41
CYP 3A4 inhibitor : 0.92
CYP 3A4 substrate : 0.913
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MEDICINAL CHEMISTRY
QED : 0.742
SAscore : 4.688
Fsp : 0.85
MCE-18 : 68.865
NPscore : 2.656
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.412
DILI : 0.032
AMES Toxicity : 0.059
Rat Oral Acute Toxicity : 0.083
FDAMDD : 0.099
Skin Sensitization : 0.201
Carcinogencity : 0.236
Eye Corrosion : 0.005
Eye Irritation : 0.237
Respiratory Toxicity : 0.957
Bioconcentration Factor : 1.218
IGC50 : 3.486
LC50FM : 3.862
LC50DM : 5.012
NR-AR : 0.302
NR-AR-LBD: 0.393
NR-AhR : 0.025
NR-Aromatase : 0.918
NR-ER : 0.263
NR-ER-LBD : 0.069
NR-PPAR-gamma : 0.055
SR-ARE : 0.063
SR-ATAD5 : 0.028
SR-HSE : 0.022
SR-MMP : 0.882
SR-p53 : 0.431
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.541
t1/2 : 0.14
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