Canonical Smiles : Cc1=Ccc(=O)C2(C1C(C3C(C2Cc(=O)Oc)(C4=C(C(Cc4O3)C5=Coc=C5)C)C)Oc(=O)C)C
Inchi Key : Txdyffzjosdmmr-Cfmvmbkjsa-N
IUPAC : Methyl 2-[(1S,2R,8R,9S,10R,13R)-2-Acetyloxy-13-(Furan-3-Yl)-4,8,10,12-Tetramethyl-7-Oxo-16-Oxatetracyclo[8.6.0.03,8.011,15]Hexadeca-4,11-Dien-9-Yl]Acetate
Pubchem ID : 44715635
Smiles : COC(=O)CC1C2(C)C3=C(C)C(c4ccoc4)CC3OC2C(OC(C)=O)C2C(C)=CCC(=O)C21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 482.23
Volume : 493.138
Density : 0.978
nHA : 7
nHD : 0
nRot : 6
nRing : 5
Max Ring : 16
nHet: 7
fChar : 0
nRig : 27
Flexibility : 0.222
Stereo Centers : 8
TPSA : 92.04
logS : -5.043
logP: 3.141
logD7.4 : 3.017
ABSORPTION
Caco-2 Permeability : -4.967
MDCK Permeability : 0.0000510302
Pgp-inhibitor : 0.996
Pgp-substrate : 0.991
HIA : 0.572
F20% : 0.02
F30% : 0.944
DISTRIBUTION
PPB : 0.907085
VD : 2.636
BBB Penetration : 0.94
Fu : 0.0808734
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.193
CYP 2C19 inhibitor : 0.262
CYP 2C19 substrate : 0.789
CYP 2C9 inhibitor : 0.45
CYP 2C9 substrate : 0.047
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.183
CYP 3A4 inhibitor : 0.818
CYP 3A4 substrate : 0.734
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MEDICINAL CHEMISTRY
QED : 0.46
SAscore : 5.185
Fsp : 0.607
MCE-18 : 117.111
NPscore : 2.772
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.752
DILI : 0.583
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.991
FDAMDD : 0.85
Skin Sensitization : 0.024
Carcinogencity : 0.391
Eye Corrosion : 0.003
Eye Irritation : 0.019
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.975
IGC50 : 4.308
LC50FM : 6.552
LC50DM : 6.868
NR-AR : 0.047
NR-AR-LBD: 0.148
NR-AhR : 0.017
NR-Aromatase : 0.205
NR-ER : 0.113
NR-ER-LBD : 0.709
NR-PPAR-gamma : 0.633
SR-ARE : 0.169
SR-ATAD5 : 0.06
SR-HSE : 0.5
SR-MMP : 0.577
SR-p53 : 0.809
Acute/Aquatic Toxicity Rule : 1
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 : 16.93
t1/2 : 0.054
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