Canonical Smiles : Cc12Cc3C(C4C=C(Ccc1O2)C(=O)O4)C(=C)C(=O)O3
Inchi Key : Xasrcigctszfas-Sqrmyfjtsa-N
IUPAC : (1R,2R,6S,8S,10S)-8-Methyl-3-Methylidene-5,9,15-Trioxatetracyclo[11.2.1.02,6.08,10]Hexadec-13(16)-Ene-4,14-Dione
Pubchem ID : 14081913
Smiles : C=C1C(=O)OC2CC3(C)OC3CCc3cc(oc3O)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 276.1
Volume : 267.176
Density : 1.033
nHA : 5
nHD : 1
nRot : 0
nRing : 4
Max Ring : 15
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 4
TPSA : 72.2
logS : -2.642
logP: 1.726
logD7.4 : 1.704
ABSORPTION
Caco-2 Permeability : -5.044
MDCK Permeability : 0.0000150663
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.015
F20% : 0.013
F30% : 0.596
DISTRIBUTION
PPB : 0.948122
VD : 1.052
BBB Penetration : 0.07
Fu : 0.035559
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.622
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.726
CYP 2C9 inhibitor : 0.137
CYP 2C9 substrate : 0.301
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.476
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.309
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MEDICINAL CHEMISTRY
QED : 0.446
SAscore : 5.865
Fsp : 0.533
MCE-18 : 83
NPscore : 2.413
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.14
DILI : 0.655
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.959
FDAMDD : 0.686
Skin Sensitization : 0.509
Carcinogencity : 0.8
Eye Corrosion : 0.003
Eye Irritation : 0.047
Respiratory Toxicity : 0.864
Bioconcentration Factor : 0.592
IGC50 : 4.094
LC50FM : 4.448
LC50DM : 5.06
NR-AR : 0.026
NR-AR-LBD: 0.792
NR-AhR : 0.168
NR-Aromatase : 0.83
NR-ER : 0.179
NR-ER-LBD : 0.689
NR-PPAR-gamma : 0.984
SR-ARE : 0.93
SR-ATAD5 : 0.678
SR-HSE : 0.865
SR-MMP : 0.915
SR-p53 : 0.955
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 : 3
EXCRETION
CL : 16.215
t1/2 : 0.334
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