Canonical Smiles : CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5
Inchi Key : AALLCALQGXXWNA-DURQJQQASA-N
IUPAC : (1S,2S,3S,5S,8R,11R,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
Pubchem ID : 188289
Smiles : CC12CC(c3ccoc3)OC(=O)C1CCC1(C)C2C2C=CC1(O)C(=O)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.14
Volume : 351.253
Density : 1.02
nHA : 6
nHD : 1
nRot : 1
nRing : 6
Max Ring : 5
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 7
TPSA : 85.97
logS : -4.077
logP: 2.569
logD7.4 : 2.92
ABSORPTION
Caco-2 Permeability : -5.15
MDCK Permeability : 0.0000142406
Pgp-inhibitor : 0.709
Pgp-substrate : 0.001
HIA : 0.028
F20% : 0.198
F30% : 0.019
DISTRIBUTION
PPB : 0.910269
VD : 2.233
BBB Penetration : 0.84
Fu : 0.120552
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.758
CYP 2C19 inhibitor : 0.57
CYP 2C19 substrate : 0.709
CYP 2C9 inhibitor : 0.453
CYP 2C9 substrate : 0.058
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.228
CYP 3A4 inhibitor : 0.859
CYP 3A4 substrate : 0.588
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MEDICINAL CHEMISTRY
QED : 0.613
SAscore : 5.6
Fsp : 0.6
MCE-18 : 112.375
NPscore : 3.259
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.167
DILI : 0.159
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.982
FDAMDD : 0.825
Skin Sensitization : 0.046
Carcinogencity : 0.541
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.914
Bioconcentration Factor : 1.145
IGC50 : 4.25
LC50FM : 6.657
LC50DM : 6.952
NR-AR : 0.741
NR-AR-LBD: 0.526
NR-AhR : 0.066
NR-Aromatase : 0.758
NR-ER : 0.68
NR-ER-LBD : 0.292
NR-PPAR-gamma : 0.757
SR-ARE : 0.363
SR-ATAD5 : 0.474
SR-HSE : 0.102
SR-MMP : 0.913
SR-p53 : 0.808
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.931
t1/2 : 0.069
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