Canonical Smiles : Cc1Cc(C2C(C3(C1Ccc3=O)C)Oc(=O)C2=C)Oc(=O)C
Inchi Key : Vwbkxldatrbpoe-Vicsmpqusa-N
IUPAC : [(3Ar,4S,6S,6As,9Ar,9Br)-6,9A-Dimethyl-3-Methylidene-2,9-Dioxo-3A,4,5,6,6A,7,8,9B-Octahydroazuleno[4,5-B]Furan-4-Yl] Acetate
Pubchem ID : 291096
Smiles : C=C1C(=O)OC2C1C(OC(C)=O)CC(C)C1CCC(=O)C12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.15
Volume : 310.324
Density : 0.987
nHA : 5
nHD : 0
nRot : 2
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.105
Stereo Centers : 6
TPSA : 69.67
logS : -2.467
logP: 0.792
logD7.4 : 1.23
ABSORPTION
Caco-2 Permeability : -4.778
MDCK Permeability : 0.0000233115
Pgp-inhibitor : 0.063
Pgp-substrate : 0
HIA : 0.039
F20% : 0.028
F30% : 0.811
DISTRIBUTION
PPB : 0.592971
VD : 0.592
BBB Penetration : 0.983
Fu : 0.572676
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.685
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.299
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.235
CYP 3A4 inhibitor : 0.27
CYP 3A4 substrate : 0.377
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MEDICINAL CHEMISTRY
QED : 0.548
SAscore : 4.468
Fsp : 0.706
MCE-18 : 55.034
NPscore : 3.316
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 : 0.004
H-HT : 0.173
DILI : 0.578
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.717
FDAMDD : 0.551
Skin Sensitization : 0.098
Carcinogencity : 0.614
Eye Corrosion : 0.012
Eye Irritation : 0.083
Respiratory Toxicity : 0.704
Bioconcentration Factor : 0.477
IGC50 : 4.044
LC50FM : 4.841
LC50DM : 4.74
NR-AR : 0.132
NR-AR-LBD: 0.723
NR-AhR : 0.017
NR-Aromatase : 0.011
NR-ER : 0.054
NR-ER-LBD : 0.737
NR-PPAR-gamma : 0.748
SR-ARE : 0.645
SR-ATAD5 : 0.806
SR-HSE : 0.827
SR-MMP : 0.886
SR-p53 : 0.899
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 : 12.795
t1/2 : 0.762
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