Canonical Smiles : Ccn1Cc2(C(Cc(C34C2C(C(C31)C5(C6C4Cc(C6Oc(=O)C7=Cc=Cc=C7)(C(C5O)Oc)O)Oc(=O)C)Oc)Oc)O)Coc
Inchi Key : Xfsbvaoiahnapc-Xthsexkgsa-N
IUPAC : [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-Acetyloxy-11-Ethyl-5,7,14-Trihydroxy-6,16,18-Trimethoxy-13-(Methoxymethyl)-11-Azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]Nonadecan-4-Yl] Benzoate
Pubchem ID : 245005
Smiles : CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 645.31
Volume : 631.232
Density : 1.022
nHA : 12
nHD : 3
nRot : 11
nRing : 7
Max Ring : 6
nHet: 12
fChar : 0
nRig : 32
Flexibility : 0.344
Stereo Centers : 15
TPSA : 153.45
logS : -3.749
logP: 1.352
logD7.4 : 1.421
ABSORPTION
Caco-2 Permeability : -5.323
MDCK Permeability : 0.00010133
Pgp-inhibitor : 0.999
Pgp-substrate : 0.948
HIA : 0.982
F20% : 0.054
F30% : 0.85
DISTRIBUTION
PPB : 0.152996
VD : 0.948
BBB Penetration : 0.083
Fu : 0.609338
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.109
CYP 2C19 inhibitor : 0.001
CYP 2C19 substrate : 0.646
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.011
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.157
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.334
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MEDICINAL CHEMISTRY
QED : 0.323
SAscore : 7.257
Fsp : 0.765
MCE-18 : 220.8
NPscore : 3.026
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 : 0.678
H-HT : 0.934
DILI : 0.032
AMES Toxicity : 0.055
Rat Oral Acute Toxicity : 0.843
FDAMDD : 0.966
Skin Sensitization : 0.012
Carcinogencity : 0.007
Eye Corrosion : 0.003
Eye Irritation : 0.002
Respiratory Toxicity : 0.97
Bioconcentration Factor : 0.944
IGC50 : 4.049
LC50FM : 5.337
LC50DM : 7.701
NR-AR : 0
NR-AR-LBD: 0.015
NR-AhR : 0.005
NR-Aromatase : 0.005
NR-ER : 0.066
NR-ER-LBD : 0.747
NR-PPAR-gamma : 0.002
SR-ARE : 0.044
SR-ATAD5 : 0.453
SR-HSE : 0.025
SR-MMP : 0.741
SR-p53 : 0.757
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 : 6.431
t1/2 : 0.006
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