Canonical Smiles : Cn1Cc2(C(Cc(C34C2C(C(C31)C5(C6C4Cc(C6Oc(=O)C7=Cc=Cc=C7)(C(C5O)Oc)O)O)Oc)Oc)O)Coc
Inchi Key : Pulwzcuznrvaht-Ijnxhylpsa-N
IUPAC : [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-Tetrahydroxy-6,16,18-Trimethoxy-13-(Methoxymethyl)-11-Methyl-11-Azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]Nonadecan-4-Yl] Benzoate
Pubchem ID : 24832659
Smiles : COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O)C1C2OC(=O)c1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 589.29
Volume : 573.19
Density : 1.028
nHA : 11
nHD : 4
nRot : 8
nRing : 7
Max Ring : 6
nHet: 11
fChar : 0
nRig : 31
Flexibility : 0.258
Stereo Centers : 15
TPSA : 147.38
logS : -3.32
logP: 1.02
logD7.4 : 1.301
ABSORPTION
Caco-2 Permeability : -5.443
MDCK Permeability : 0.0000908618
Pgp-inhibitor : 0.983
Pgp-substrate : 0.967
HIA : 0.99
F20% : 0.656
F30% : 0.924
DISTRIBUTION
PPB : 0.173627
VD : 1.659
BBB Penetration : 0.105
Fu : 0.618865
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.36
CYP 2C19 inhibitor : 0.001
CYP 2C19 substrate : 0.789
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.02
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.315
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.346
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MEDICINAL CHEMISTRY
QED : 0.311
SAscore : 7.26
Fsp : 0.774
MCE-18 : 218.764
NPscore : 2.998
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.175
H-HT : 0.357
DILI : 0.015
AMES Toxicity : 0.063
Rat Oral Acute Toxicity : 0.651
FDAMDD : 0.952
Skin Sensitization : 0.022
Carcinogencity : 0.006
Eye Corrosion : 0.003
Eye Irritation : 0.003
Respiratory Toxicity : 0.959
Bioconcentration Factor : 0.902
IGC50 : 4.342
LC50FM : 4.485
LC50DM : 7.238
NR-AR : 0
NR-AR-LBD: 0.006
NR-AhR : 0.002
NR-Aromatase : 0.005
NR-ER : 0.114
NR-ER-LBD : 0.756
NR-PPAR-gamma : 0.003
SR-ARE : 0.035
SR-ATAD5 : 0.175
SR-HSE : 0.008
SR-MMP : 0.611
SR-p53 : 0.446
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.119
t1/2 : 0.009
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