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Details of : 6beta,7beta,9alpha-Trihydroxy-8,13-Epoxy-Labd-14-En-11-One
Canonical Smiles : CC1(CCCC2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)O)O)C)C
Inchi Key : BEXJRVNGEWHUJR-FTFGDVISSA-N
IUPAC : (3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-5,6,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
Pubchem ID : 14219442
Smiles : C=CC1(C)CC(=O)C2(O)C3(C)CCCC(C)(C)C3C(O)C(O)C2(C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.22
Volume : 367.485
Density : 0.958
nHA : 5
nHD : 3
nRot : 1
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 7
TPSA : 86.99
logS : -3.762
logP: 2.78
logD7.4 : 2.951
ABSORPTION
Caco-2 Permeability : -4.845
MDCK Permeability : 0.0000234918
Pgp-inhibitor : 0.023
Pgp-substrate : 0.03
HIA : 0.417
F20% : 0.014
F30% : 0.028
DISTRIBUTION
PPB : 0.731729
VD : 0.842
BBB Penetration : 0.978
Fu : 0.348911
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.869
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.916
CYP 2C9 inhibitor : 0.057
CYP 2C9 substrate : 0.101
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.208
CYP 3A4 inhibitor : 0.536
CYP 3A4 substrate : 0.669
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MEDICINAL CHEMISTRY
QED : 0.628
SAscore : 4.934
Fsp : 0.85
MCE-18 : 74.162
NPscore : 2.938
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.38
DILI : 0.064
AMES Toxicity : 0.224
Rat Oral Acute Toxicity : 0.217
FDAMDD : 0.033
Skin Sensitization : 0.068
Carcinogencity : 0.066
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.552
IGC50 : 2.327
LC50FM : 2.673
LC50DM : 4.845
NR-AR : 0.052
NR-AR-LBD: 0.032
NR-AhR : 0.032
NR-Aromatase : 0.944
NR-ER : 0.158
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.016
SR-ARE : 0.042
SR-ATAD5 : 0.033
SR-HSE : 0.009
SR-MMP : 0.821
SR-p53 : 0.671
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 : 5.886
t1/2 : 0.135
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