Canonical Smiles : Cn1Ccc2=Cc(=C3C=C2C1Cc4=Cc=C(C=C4)Oc5=C(C=Cc(=C5)Cc6C7=C(O3)C(=C(C=C7Ccn6C)Oc)Oc)Oc)Oc
Inchi Key : Wvtkbkwtscprnu-Xzwhsshbsa-N
IUPAC : (1S,14R)-9,20,21,25-Tetramethoxy-15,30-Dimethyl-7,23-Dioxa-15,30-Diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]Hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-Dodecaene
Pubchem ID : 457825
Smiles : COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 622.3
Volume : 649.006
Density : 0.959
nHA : 8
nHD : 0
nRot : 4
nRing : 8
Max Ring : 0
nHet: 8
fChar : 0
nRig : 42
Flexibility : 0.095
Stereo Centers : 2
TPSA : 61.86
logS : -5.145
logP: 5.994
logD7.4 : 4.119
ABSORPTION
Caco-2 Permeability : -5.618
MDCK Permeability : 0.0000247281
Pgp-inhibitor : 1
Pgp-substrate : 0.192
HIA : 0.006
F20% : 0.044
F30% : 0.913
DISTRIBUTION
PPB : 0.71774
VD : 0.929
BBB Penetration : 0.287
Fu : 0.135255
METABOLISM
CYP 1A2 inhibitor : 0.041
CYP 1A2 substrate : 0.971
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.981
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.602
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.964
CYP 3A4 inhibitor : 0.101
CYP 3A4 substrate : 0.962
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MEDICINAL CHEMISTRY
QED : 0.238
SAscore : 5.725
Fsp : 0.368
MCE-18 : 129
NPscore : 1.667
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.987
H-HT : 0.029
DILI : 0.538
AMES Toxicity : 0.084
Rat Oral Acute Toxicity : 0.216
FDAMDD : 0.961
Skin Sensitization : 0.532
Carcinogencity : 0.031
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.511
Bioconcentration Factor : 1.761
IGC50 : 5.262
LC50FM : 7.756
LC50DM : 7.563
NR-AR : 0.707
NR-AR-LBD: 0.015
NR-AhR : 0.376
NR-Aromatase : 0.471
NR-ER : 0.125
NR-ER-LBD : 0.06
NR-PPAR-gamma : 0.007
SR-ARE : 0.689
SR-ATAD5 : 0.027
SR-HSE : 0.006
SR-MMP : 0.639
SR-p53 : 0.648
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.019
t1/2 : 0.18
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