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Details of : 7beta-Acetoxy-6beta,9alpha-Dihydroxy-8,13-Epoxy-Labd-14-En-11-One
Canonical Smiles : CC(=O)OC1C(C2C(CCC(C2(C3C1(OC(CC3=O)(C)C=C)C)C)O)(C)C)O
Inchi Key : SUZLHDUTVMZSEV-WESICCPUSA-N
IUPAC : [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
Pubchem ID : 13471717
Smiles : C=CC1(C)CC(=O)C2C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 394.24
Volume : 408.231
Density : 0.966
nHA : 6
nHD : 2
nRot : 3
nRing : 3
Max Ring : 14
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 8
TPSA : 93.06
logS : -3.724
logP: 2.354
logD7.4 : 1.569
ABSORPTION
Caco-2 Permeability : -4.814
MDCK Permeability : 0.0000253092
Pgp-inhibitor : 0.984
Pgp-substrate : 0.75
HIA : 0.795
F20% : 0.024
F30% : 0.556
DISTRIBUTION
PPB : 0.431927
VD : 0.907
BBB Penetration : 0.954
Fu : 0.59348
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.24
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.814
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.132
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.215
CYP 3A4 inhibitor : 0.353
CYP 3A4 substrate : 0.357
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MEDICINAL CHEMISTRY
QED : 0.552
SAscore : 4.975
Fsp : 0.818
MCE-18 : 72.8
NPscore : 3.172
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 : 0.01
H-HT : 0.16
DILI : 0.207
AMES Toxicity : 0.097
Rat Oral Acute Toxicity : 0.362
FDAMDD : 0.16
Skin Sensitization : 0.059
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.974
Bioconcentration Factor : 1.146
IGC50 : 3.915
LC50FM : 6.109
LC50DM : 6.729
NR-AR : 0.001
NR-AR-LBD: 0.007
NR-AhR : 0.021
NR-Aromatase : 0.04
NR-ER : 0.054
NR-ER-LBD : 0.128
NR-PPAR-gamma : 0.083
SR-ARE : 0.047
SR-ATAD5 : 0.027
SR-HSE : 0.016
SR-MMP : 0.785
SR-p53 : 0.631
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 : 8.38
t1/2 : 0.124
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