Canonical Smiles : CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC
Inchi Key : FIDOCHXHMJHKRW-VHQVDBNASA-N
IUPAC : [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-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 : 441737
Smiles : COCC12CCC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 615.3
Volume : 605.145
Density : 1.017
nHA : 11
nHD : 2
nRot : 10
nRing : 7
Max Ring : 6
nHet: 11
fChar : 0
nRig : 32
Flexibility : 0.312
Stereo Centers : 14
TPSA : 133.22
logS : -3.941
logP: 1.592
logD7.4 : 1.873
ABSORPTION
Caco-2 Permeability : -5.312
MDCK Permeability : 0.0000745098
Pgp-inhibitor : 0.999
Pgp-substrate : 0.903
HIA : 0.943
F20% : 0.055
F30% : 0.518
DISTRIBUTION
PPB : 0.185311
VD : 1.703
BBB Penetration : 0.128
Fu : 0.607857
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.332
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.803
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.01
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.261
CYP 3A4 inhibitor : 0.179
CYP 3A4 substrate : 0.522
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MEDICINAL CHEMISTRY
QED : 0.41
SAscore : 7.166
Fsp : 0.758
MCE-18 : 217.172
NPscore : 3.081
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 : 0.643
H-HT : 0.928
DILI : 0.035
AMES Toxicity : 0.069
Rat Oral Acute Toxicity : 0.605
FDAMDD : 0.963
Skin Sensitization : 0.011
Carcinogencity : 0.006
Eye Corrosion : 0.003
Eye Irritation : 0.002
Respiratory Toxicity : 0.974
Bioconcentration Factor : 1.161
IGC50 : 4.326
LC50FM : 5.275
LC50DM : 7.824
NR-AR : 0
NR-AR-LBD: 0.012
NR-AhR : 0.003
NR-Aromatase : 0.006
NR-ER : 0.069
NR-ER-LBD : 0.805
NR-PPAR-gamma : 0.001
SR-ARE : 0.051
SR-ATAD5 : 0.242
SR-HSE : 0.035
SR-MMP : 0.573
SR-p53 : 0.822
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 : 6.549
t1/2 : 0.009
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