Canonical Smiles : CC1=C2C=CCC(=O)OC2CC3C1CC(C4(C3CCC4C5COC6(CC5OC(=O)C6=C)C)C)O
Inchi Key : KPKHBVCOOBDWBC-MBWWDCQSSA-N
IUPAC : (9R,17R)-17-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one
Pubchem ID : 44425461
Smiles : CC1=C2C=CCC(=O)OC2CC3C1CC(C4(C3CCC4C5COC6(CC5OC(=O)C6=C)C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.25
Volume : 481.064
Density : 0.973
nHA : 6
nHD : 1
nRot : 1
nRing : 6
Max Ring : 18
nHet: 6
fChar : 0
nRig : 34
Flexibility : 0.029
Stereo Centers : 10
TPSA : 82.06
logS : -4.979
logP: 3.415
logD7.4 : 3.596
ABSORPTION
Caco-2 Permeability : -4.928
MDCK Permeability : 0.0000138352
Pgp-inhibitor : 0.995
Pgp-substrate : 0.01
HIA : 0.064
F20% : 0.007
F30% : 0.356
DISTRIBUTION
PPB : 0.923206
VD : 0.598
BBB Penetration : 0.962
Fu : 0.0387705
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.19
CYP 2C19 inhibitor : 0.047
CYP 2C19 substrate : 0.81
CYP 2C9 inhibitor : 0.314
CYP 2C9 substrate : 0.078
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.117
CYP 3A4 inhibitor : 0.782
CYP 3A4 substrate : 0.865
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MEDICINAL CHEMISTRY
QED : 0.461
SAscore : 6.3
Fsp : 0.714
MCE-18 : 100.208
NPscore : 2.78
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.144
DILI : 0.66
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.177
FDAMDD : 0.927
Skin Sensitization : 0.39
Carcinogencity : 0.139
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.924
Bioconcentration Factor : 1.161
IGC50 : 4.796
LC50FM : 5.412
LC50DM : 5.489
NR-AR : 0.326
NR-AR-LBD: 0.77
NR-AhR : 0.002
NR-Aromatase : 0.415
NR-ER : 0.184
NR-ER-LBD : 0.928
NR-PPAR-gamma : 0.933
SR-ARE : 0.911
SR-ATAD5 : 0.142
SR-HSE : 0.87
SR-MMP : 0.922
SR-p53 : 0.959
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 19.196
t1/2 : 0.108
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