Canonical Smiles : Cc(=O)Oc1Cc2C(O2)(Cc3C(C4C=C1C(=O)O4)C(=C)C(=O)O3)C
Inchi Key : Slimcfuyvzkjtc-Uhfffaoysa-N
IUPAC : (8-Methyl-3-Methylidene-4,14-Dioxo-5,9,15-Trioxatetracyclo[11.2.1.02,6.08,10]Hexadec-13(16)-En-12-Yl) Acetate
Pubchem ID : 98927
Smiles : C=C1C(=O)OC2CC3(C)OC3CC(OC(C)=O)c3cc(oc3O)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 334.11
Volume : 316.712
Density : 1.055
nHA : 7
nHD : 1
nRot : 2
nRing : 4
Max Ring : 15
nHet: 7
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 5
TPSA : 98.5
logS : -2.629
logP: 1.186
logD7.4 : 1.388
ABSORPTION
Caco-2 Permeability : -5.199
MDCK Permeability : 0.0000285238
Pgp-inhibitor : 0.004
Pgp-substrate : 0.001
HIA : 0.056
F20% : 0.037
F30% : 0.959
DISTRIBUTION
PPB : 0.88964
VD : 0.658
BBB Penetration : 0.3
Fu : 0.126772
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.135
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.79
CYP 2C9 inhibitor : 0.12
CYP 2C9 substrate : 0.267
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.203
CYP 3A4 inhibitor : 0.08
CYP 3A4 substrate : 0.412
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MEDICINAL CHEMISTRY
QED : 0.477
SAscore : 6.026
Fsp : 0.529
MCE-18 : 88.462
NPscore : 2.571
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 : 0.002
H-HT : 0.194
DILI : 0.941
AMES Toxicity : 0.107
Rat Oral Acute Toxicity : 0.961
FDAMDD : 0.834
Skin Sensitization : 0.269
Carcinogencity : 0.559
Eye Corrosion : 0.003
Eye Irritation : 0.031
Respiratory Toxicity : 0.852
Bioconcentration Factor : 0.632
IGC50 : 4.641
LC50FM : 6.168
LC50DM : 5.53
NR-AR : 0.018
NR-AR-LBD: 0.688
NR-AhR : 0.191
NR-Aromatase : 0.73
NR-ER : 0.151
NR-ER-LBD : 0.68
NR-PPAR-gamma : 0.98
SR-ARE : 0.921
SR-ATAD5 : 0.872
SR-HSE : 0.89
SR-MMP : 0.949
SR-p53 : 0.961
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 11.94
t1/2 : 0.338
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