Canonical Smiles : Cc(=O)Oc12C3C(Cc(C3Oc(=O)C4=Cc=Cc=C4)(C(C1O)Oc)O)C56C(Cc(C7(C5C(C2C6N(C7)C)Oc)Coc)O)Oc
Inchi Key : Xuhjbxvynbqqbd-Tuwoxvomsa-N
IUPAC : [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-Acetyloxy-5,7,14-Trihydroxy-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 : 441747
Smiles : COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 631.3
Volume : 613.936
Density : 1.028
nHA : 12
nHD : 3
nRot : 10
nRing : 7
Max Ring : 6
nHet: 12
fChar : 0
nRig : 32
Flexibility : 0.312
Stereo Centers : 15
TPSA : 153.45
logS : -3.599
logP: 1.038
logD7.4 : 1.301
ABSORPTION
Caco-2 Permeability : -5.383
MDCK Permeability : 0.000104973
Pgp-inhibitor : 0.998
Pgp-substrate : 0.971
HIA : 0.988
F20% : 0.126
F30% : 0.884
DISTRIBUTION
PPB : 0.143476
VD : 0.887
BBB Penetration : 0.081
Fu : 0.667597
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.118
CYP 2C19 inhibitor : 0.001
CYP 2C19 substrate : 0.769
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.012
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.206
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.473
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MEDICINAL CHEMISTRY
QED : 0.337
SAscore : 7.266
Fsp : 0.758
MCE-18 : 221.793
NPscore : 3.077
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 : 0.495
H-HT : 0.927
DILI : 0.025
AMES Toxicity : 0.05
Rat Oral Acute Toxicity : 0.655
FDAMDD : 0.963
Skin Sensitization : 0.012
Carcinogencity : 0.007
Eye Corrosion : 0.003
Eye Irritation : 0.002
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.921
IGC50 : 4.222
LC50FM : 5.282
LC50DM : 7.742
NR-AR : 0
NR-AR-LBD: 0.012
NR-AhR : 0.003
NR-Aromatase : 0.003
NR-ER : 0.08
NR-ER-LBD : 0.755
NR-PPAR-gamma : 0.003
SR-ARE : 0.033
SR-ATAD5 : 0.178
SR-HSE : 0.011
SR-MMP : 0.616
SR-p53 : 0.673
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 : 4.233
t1/2 : 0.008
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