Canonical Smiles : Cn1Ccc23C1(Ccc4=C2C(=C(C=C4)Oc)O)C(=C(C(=O)C3)Oc)Oc
Inchi Key : Xlwywpdynlzujs-Vqtjnvassa-N
IUPAC : (1S,10S)-3-Hydroxy-4,11,12-Trimethoxy-17-Methyl-17-Azatetracyclo[8.4.3.01,10.02,7]Heptadeca-2(7),3,5,11-Tetraen-13-One
Pubchem ID : 159966
Smiles : COC1=C(OC)C23CCc4ccc(OC)c(O)c4C2(CCN3C)CC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 359.17
Volume : 362.016
Density : 0.992
nHA : 6
nHD : 1
nRot : 3
nRing : 4
Max Ring : 13
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 2
TPSA : 68.23
logS : -3.076
logP: 1.851
logD7.4 : 2.034
ABSORPTION
Caco-2 Permeability : -4.826
MDCK Permeability : 0.0000194891
Pgp-inhibitor : 0.007
Pgp-substrate : 0.046
HIA : 0.007
F20% : 0.049
F30% : 0.942
DISTRIBUTION
PPB : 0.749236
VD : 1.666
BBB Penetration : 0.997
Fu : 0.273736
METABOLISM
CYP 1A2 inhibitor : 0.075
CYP 1A2 substrate : 0.922
CYP 2C19 inhibitor : 0.446
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.147
CYP 2C9 substrate : 0.504
CYP 2D6 inhibitor : 0.567
CYP 2D6 substrate : 0.855
CYP 3A4 inhibitor : 0.778
CYP 3A4 substrate : 0.941
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MEDICINAL CHEMISTRY
QED : 0.892
SAscore : 4.138
Fsp : 0.55
MCE-18 : 89.742
NPscore : 2.366
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.756
DILI : 0.086
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.508
FDAMDD : 0.481
Skin Sensitization : 0.016
Carcinogencity : 0.504
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.925
Bioconcentration Factor : 0.428
IGC50 : 2.131
LC50FM : 2.738
LC50DM : 4.005
NR-AR : 0.011
NR-AR-LBD: 0.027
NR-AhR : 0.333
NR-Aromatase : 0.755
NR-ER : 0.158
NR-ER-LBD : 0.107
NR-PPAR-gamma : 0.017
SR-ARE : 0.61
SR-ATAD5 : 0.681
SR-HSE : 0.346
SR-MMP : 0.193
SR-p53 : 0.92
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.472
t1/2 : 0.489
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