Canonical Smiles : CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
Inchi Key : HHQJBWYXBWOFJY-YLXTXNMFSA-N
IUPAC : (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
Pubchem ID : 158477
Smiles : CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.34
Volume : 497.195
Density : 0.914
nHA : 3
nHD : 1
nRot : 0
nRing : 6
Max Ring : 23
nHet: 3
fChar : 0
nRig : 30
Flexibility : 0
Stereo Centers : 10
TPSA : 46.53
logS : -5.575
logP: 6.024
logD7.4 : 5.166
ABSORPTION
Caco-2 Permeability : -5.018
MDCK Permeability : 0.0000157047
Pgp-inhibitor : 0.849
Pgp-substrate : 0
HIA : 0.008
F20% : 0.004
F30% : 0.577
DISTRIBUTION
PPB : 0.973738
VD : 1.152
BBB Penetration : 0.838
Fu : 0.0364001
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.279
CYP 2C19 inhibitor : 0.047
CYP 2C19 substrate : 0.957
CYP 2C9 inhibitor : 0.125
CYP 2C9 substrate : 0.171
CYP 2D6 inhibitor : 0.061
CYP 2D6 substrate : 0.577
CYP 3A4 inhibitor : 0.323
CYP 3A4 substrate : 0.635
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MEDICINAL CHEMISTRY
QED : 0.328
SAscore : 5.78
Fsp : 0.9
MCE-18 : 116.175
NPscore : 3.364
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.205
DILI : 0.014
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.127
FDAMDD : 0.746
Skin Sensitization : 0.011
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.117
Respiratory Toxicity : 0.967
Bioconcentration Factor : 3.432
IGC50 : 5.269
LC50FM : 6.461
LC50DM : 6.576
NR-AR : 0.025
NR-AR-LBD: 0.084
NR-AhR : 0
NR-Aromatase : 0.667
NR-ER : 0.24
NR-ER-LBD : 0.868
NR-PPAR-gamma : 0.955
SR-ARE : 0.351
SR-ATAD5 : 0.01
SR-HSE : 0.061
SR-MMP : 0.924
SR-p53 : 0.09
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.025
t1/2 : 0.012
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