Canonical Smiles : CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C
Inchi Key : KCLIRHUTOPOHKJ-VHCWOMMJSA-N
IUPAC : (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Pubchem ID : 45271502
Smiles : CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC12C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 552.38
Volume : 601.902
Density : 0.918
nHA : 5
nHD : 1
nRot : 4
nRing : 5
Max Ring : 22
nHet: 5
fChar : 0
nRig : 30
Flexibility : 0.133
Stereo Centers : 8
TPSA : 80.67
logS : -5.324
logP: 5.994
logD7.4 : 5.573
ABSORPTION
Caco-2 Permeability : -5.13
MDCK Permeability : 0.0000128853
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.061
F20% : 0.025
F30% : 0.703
DISTRIBUTION
PPB : 0.95811
VD : 0.77
BBB Penetration : 0.848
Fu : 0.0354424
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.626
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.956
CYP 2C9 inhibitor : 0.233
CYP 2C9 substrate : 0.936
CYP 2D6 inhibitor : 0.096
CYP 2D6 substrate : 0.346
CYP 3A4 inhibitor : 0.334
CYP 3A4 substrate : 0.396
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MEDICINAL CHEMISTRY
QED : 0.218
SAscore : 5.017
Fsp : 0.8
MCE-18 : 109.333
NPscore : 3.388
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.213
DILI : 0.026
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.194
FDAMDD : 0.664
Skin Sensitization : 0.016
Carcinogencity : 0.181
Eye Corrosion : 0.004
Eye Irritation : 0.504
Respiratory Toxicity : 0.969
Bioconcentration Factor : 0.83
IGC50 : 4.927
LC50FM : 5.952
LC50DM : 5.675
NR-AR : 0.289
NR-AR-LBD: 0.105
NR-AhR : 0.003
NR-Aromatase : 0.82
NR-ER : 0.168
NR-ER-LBD : 0.786
NR-PPAR-gamma : 0.975
SR-ARE : 0.698
SR-ATAD5 : 0.015
SR-HSE : 0.426
SR-MMP : 0.951
SR-p53 : 0.328
Acute/Aquatic Toxicity Rule : 4
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 : 5.989
t1/2 : 0.044
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