Canonical Smiles : CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Inchi Key : DFOCUWZXJBAUSQ-URLMMPGGSA-N
IUPAC : (1S,14R)-20,21,25-trimethoxy-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-dodecaen-9-ol
Pubchem ID : 275182
Smiles : COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 608.29
Volume : 631.71
Density : 0.963
nHA : 8
nHD : 1
nRot : 3
nRing : 8
Max Ring : 0
nHet: 8
fChar : 0
nRig : 42
Flexibility : 0.071
Stereo Centers : 2
TPSA : 72.86
logS : -4.152
logP: 5.476
logD7.4 : 4.091
ABSORPTION
Caco-2 Permeability : -5.583
MDCK Permeability : 0.000021408
Pgp-inhibitor : 0.999
Pgp-substrate : 0.055
HIA : 0.006
F20% : 0.024
F30% : 0.941
DISTRIBUTION
PPB : 0.809821
VD : 0.993
BBB Penetration : 0.201
Fu : 0.130572
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.968
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.973
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.543
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.957
CYP 3A4 inhibitor : 0.055
CYP 3A4 substrate : 0.956
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MEDICINAL CHEMISTRY
QED : 0.271
SAscore : 5.74
Fsp : 0.351
MCE-18 : 129.48
NPscore : 1.893
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.974
H-HT : 0.024
DILI : 0.25
AMES Toxicity : 0.091
Rat Oral Acute Toxicity : 0.196
FDAMDD : 0.96
Skin Sensitization : 0.861
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.5
Bioconcentration Factor : 1.753
IGC50 : 5.332
LC50FM : 7.609
LC50DM : 7.454
NR-AR : 0.648
NR-AR-LBD: 0.014
NR-AhR : 0.499
NR-Aromatase : 0.498
NR-ER : 0.18
NR-ER-LBD : 0.068
NR-PPAR-gamma : 0.017
SR-ARE : 0.672
SR-ATAD5 : 0.024
SR-HSE : 0.012
SR-MMP : 0.739
SR-p53 : 0.709
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 : 1
EXCRETION
CL : 9.354
t1/2 : 0.295
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