Canonical Smiles : CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
Inchi Key : LYUPEIXJYAJCHL-RMQZIYKOSA-N
IUPAC : [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Pubchem ID : 20055981
Smiles : CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 627.34
Volume : 630.947
Density : 0.994
nHA : 10
nHD : 0
nRot : 12
nRing : 7
Max Ring : 6
nHet: 10
fChar : 0
nRig : 32
Flexibility : 0.375
Stereo Centers : 13
TPSA : 101.99
logS : -4.818
logP: 2.713
logD7.4 : 3.091
ABSORPTION
Caco-2 Permeability : -5.199
MDCK Permeability : 0.0000549338
Pgp-inhibitor : 1
Pgp-substrate : 0.008
HIA : 0.154
F20% : 0.003
F30% : 0.299
DISTRIBUTION
PPB : 0.281155
VD : 1.612
BBB Penetration : 0.179
Fu : 0.285193
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.627
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.899
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.024
CYP 2D6 inhibitor : 0.273
CYP 2D6 substrate : 0.765
CYP 3A4 inhibitor : 0.751
CYP 3A4 substrate : 0.658
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MEDICINAL CHEMISTRY
QED : 0.358
SAscore : 7.005
Fsp : 0.771
MCE-18 : 206.129
NPscore : 2.794
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.814
H-HT : 0.542
DILI : 0.097
AMES Toxicity : 0.061
Rat Oral Acute Toxicity : 0.823
FDAMDD : 0.967
Skin Sensitization : 0.009
Carcinogencity : 0.008
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.982
Bioconcentration Factor : 2.161
IGC50 : 4.945
LC50FM : 7.069
LC50DM : 7.682
NR-AR : 0
NR-AR-LBD: 0.018
NR-AhR : 0.001
NR-Aromatase : 0.165
NR-ER : 0.151
NR-ER-LBD : 0.896
NR-PPAR-gamma : 0
SR-ARE : 0.07
SR-ATAD5 : 0.268
SR-HSE : 0.037
SR-MMP : 0.686
SR-p53 : 0.869
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 : 13.173
t1/2 : 0.009
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