Canonical Smiles : CN1CCC23C=C(C(=O)C=C2C1CC4=CC(=C(C=C34)OC)OC)OC
Inchi Key : DBPGJIUVRZHFCM-YWZLYKJASA-N
IUPAC : (1S,9S)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one
Pubchem ID : 10405046
Smiles : COC1=CC23CCN(C)C(=C2CC1=O)Cc1cc(OC)c(OC)cc13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 341.16
Volume : 350.589
Density : 0.973
nHA : 5
nHD : 0
nRot : 3
nRing : 4
Max Ring : 12
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 1
TPSA : 48
logS : -3.479
logP: 1.705
logD7.4 : 1.913
ABSORPTION
Caco-2 Permeability : -4.943
MDCK Permeability : 0.0000266271
Pgp-inhibitor : 0.977
Pgp-substrate : 0.006
HIA : 0.011
F20% : 0.93
F30% : 0.913
DISTRIBUTION
PPB : 0.810495
VD : 1.127
BBB Penetration : 0.797
Fu : 0.208426
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.823
CYP 2C19 inhibitor : 0.522
CYP 2C19 substrate : 0.932
CYP 2C9 inhibitor : 0.193
CYP 2C9 substrate : 0.384
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.681
CYP 3A4 inhibitor : 0.501
CYP 3A4 substrate : 0.93
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MEDICINAL CHEMISTRY
QED : 0.846
SAscore : 4.464
Fsp : 0.45
MCE-18 : 80.276
NPscore : 1.202
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 : 0.051
H-HT : 0.756
DILI : 0.202
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.444
FDAMDD : 0.882
Skin Sensitization : 0.15
Carcinogencity : 0.382
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.975
Bioconcentration Factor : 0.569
IGC50 : 2.734
LC50FM : 3.069
LC50DM : 3.823
NR-AR : 0.096
NR-AR-LBD: 0.124
NR-AhR : 0.761
NR-Aromatase : 0.81
NR-ER : 0.286
NR-ER-LBD : 0.51
NR-PPAR-gamma : 0.326
SR-ARE : 0.77
SR-ATAD5 : 0.726
SR-HSE : 0.287
SR-MMP : 0.476
SR-p53 : 0.891
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.841
t1/2 : 0.642
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