Canonical Smiles : CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
Inchi Key : KFXVNXQXPRPLQA-CPIHIRBUSA-N
IUPAC : [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
Pubchem ID : 441745
Smiles : CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 668.33
Volume : 656.837
Density : 1.017
nHA : 12
nHD : 4
nRot : 10
nRing : 8
Max Ring : 6
nHet: 12
fChar : 0
nRig : 36
Flexibility : 0.278
Stereo Centers : 13
TPSA : 152.31
logS : -4.004
logP: 1.993
logD7.4 : 2.466
ABSORPTION
Caco-2 Permeability : -5.348
MDCK Permeability : 0.0000247757
Pgp-inhibitor : 0.128
Pgp-substrate : 0.915
HIA : 0.962
F20% : 0.49
F30% : 0.915
DISTRIBUTION
PPB : 0.711085
VD : 2.555
BBB Penetration : 0.252
Fu : 0.280843
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.365
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.586
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.066
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.284
CYP 3A4 inhibitor : 0.225
CYP 3A4 substrate : 0.691
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MEDICINAL CHEMISTRY
QED : 0.292
SAscore : 7.283
Fsp : 0.694
MCE-18 : 238.689
NPscore : 2.459
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.208
H-HT : 0.297
DILI : 0.023
AMES Toxicity : 0.114
Rat Oral Acute Toxicity : 0.273
FDAMDD : 0.953
Skin Sensitization : 0.013
Carcinogencity : 0.011
Eye Corrosion : 0.003
Eye Irritation : 0.003
Respiratory Toxicity : 0.886
Bioconcentration Factor : 0.83
IGC50 : 4.592
LC50FM : 3.951
LC50DM : 6.811
NR-AR : 0.001
NR-AR-LBD: 0.029
NR-AhR : 0.033
NR-Aromatase : 0.837
NR-ER : 0.093
NR-ER-LBD : 0.851
NR-PPAR-gamma : 0.002
SR-ARE : 0.247
SR-ATAD5 : 0.207
SR-HSE : 0.137
SR-MMP : 0.95
SR-p53 : 0.921
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 6.822
t1/2 : 0.014
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