Canonical Smiles : Cc1Cc2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)Co
Inchi Key : Vebvpuxqapladl-Poyoomfhsa-N
IUPAC : (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-Trihydroxy-7-(Hydroxymethyl)-3,11,11,14-Tetramethyltetracyclo[7.5.1.01,5.010,12]Pentadeca-2,7-Dien-15-One
Pubchem ID : 442042
Smiles : CC1=CC23C(=O)C(=CC(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 348.19
Volume : 356.292
Density : 0.977
nHA : 5
nHD : 4
nRot : 1
nRing : 4
Max Ring : 14
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.053
Stereo Centers : 8
TPSA : 97.99
logS : -3.388
logP: 1.364
logD7.4 : 1.354
ABSORPTION
Caco-2 Permeability : -4.976
MDCK Permeability : 0.0000736055
Pgp-inhibitor : 0.001
Pgp-substrate : 0.025
HIA : 0.303
F20% : 0.01
F30% : 0.009
DISTRIBUTION
PPB : 0.565481
VD : 0.995
BBB Penetration : 0.951
Fu : 0.436394
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.134
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.825
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.212
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.219
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.372
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MEDICINAL CHEMISTRY
QED : 0.526
SAscore : 6.381
Fsp : 0.75
MCE-18 : 107.143
NPscore : 2.424
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.32
DILI : 0.038
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.904
FDAMDD : 0.903
Skin Sensitization : 0.282
Carcinogencity : 0.114
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.961
Bioconcentration Factor : 0.807
IGC50 : 2.607
LC50FM : 4.391
LC50DM : 6.146
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.038
NR-Aromatase : 0.818
NR-ER : 0.11
NR-ER-LBD : 0.436
NR-PPAR-gamma : 0.012
SR-ARE : 0.208
SR-ATAD5 : 0.055
SR-HSE : 0.039
SR-MMP : 0.936
SR-p53 : 0.696
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.617
t1/2 : 0.106
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