Canonical Smiles : CC12CC3C(C4C=C(C5C(C1O2)O5)C(=O)O4)C(=C)C(=O)O3
Inchi Key : JRZGAAFGODYEEA-ATNXOXLHSA-N
IUPAC : (2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
Pubchem ID : 442282
Smiles : CC12CC3C(C4C=C(C5C(C1O2)O5)C(=O)O4)C(=C)C(=O)O3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 290.08
Volume : 267.409
Density : 1.085
nHA : 6
nHD : 1
nRot : 0
nRing : 5
Max Ring : 16
nHet: 6
fChar : 0
nRig : 23
Flexibility : 0
Stereo Centers : 6
TPSA : 84.73
logS : -2.867
logP: 0.911
logD7.4 : 1.388
ABSORPTION
Caco-2 Permeability : -5.225
MDCK Permeability : 0.00000998405
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.03
F20% : 0.011
F30% : 0.918
DISTRIBUTION
PPB : 0.89666
VD : 1.038
BBB Penetration : 0.129
Fu : 0.0946098
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.498
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.802
CYP 2C9 inhibitor : 0.071
CYP 2C9 substrate : 0.09
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.279
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.25
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MEDICINAL CHEMISTRY
QED : 0.443
SAscore : 6.329
Fsp : 0.533
MCE-18 : 101.043
NPscore : 2.596
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 3
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.123
DILI : 0.943
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.978
FDAMDD : 0.468
Skin Sensitization : 0.309
Carcinogencity : 0.672
Eye Corrosion : 0.003
Eye Irritation : 0.051
Respiratory Toxicity : 0.811
Bioconcentration Factor : 0.677
IGC50 : 4.528
LC50FM : 5.721
LC50DM : 5.417
NR-AR : 0.009
NR-AR-LBD: 0.837
NR-AhR : 0.416
NR-Aromatase : 0.882
NR-ER : 0.134
NR-ER-LBD : 0.697
NR-PPAR-gamma : 0.983
SR-ARE : 0.946
SR-ATAD5 : 0.927
SR-HSE : 0.894
SR-MMP : 0.946
SR-p53 : 0.971
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 14.012
t1/2 : 0.132
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