Canonical Smiles : CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C
Inchi Key : AMSCMASJCYVAIF-QCVMBYIASA-N
IUPAC : (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
Pubchem ID : 442630
Smiles : CC1NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)NC3C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 478.38
Volume : 519.056
Density : 0.922
nHA : 6
nHD : 2
nRot : 0
nRing : 6
Max Ring : 0
nHet: 6
fChar : 0
nRig : 34
Flexibility : 0
Stereo Centers : 6
TPSA : 76.66
logS : -4.424
logP: 4.478
logD7.4 : 4.081
ABSORPTION
Caco-2 Permeability : -4.985
MDCK Permeability : 0.0000461781
Pgp-inhibitor : 0.366
Pgp-substrate : 0.939
HIA : 0.538
F20% : 0.232
F30% : 0.993
DISTRIBUTION
PPB : 0.715164
VD : 0.728
BBB Penetration : 0.01
Fu : 0.0863599
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.127
CYP 2C19 inhibitor : 0.316
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.048
CYP 2C9 substrate : 0.119
CYP 2D6 inhibitor : 0.985
CYP 2D6 substrate : 0.891
CYP 3A4 inhibitor : 0.87
CYP 3A4 substrate : 0.431
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MEDICINAL CHEMISTRY
QED : 0.444
SAscore : 5.842
Fsp : 0.929
MCE-18 : 49.111
NPscore : 0.89
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.844
H-HT : 0.823
DILI : 0.229
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.902
Skin Sensitization : 0.877
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.941
Bioconcentration Factor : 1.042
IGC50 : 5.242
LC50FM : 3.66
LC50DM : 5.05
NR-AR : 0.247
NR-AR-LBD: 0.001
NR-AhR : 0.003
NR-Aromatase : 0.735
NR-ER : 0.255
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.019
SR-ARE : 0.127
SR-ATAD5 : 0.003
SR-HSE : 0.064
SR-MMP : 0.095
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.198
t1/2 : 0.126
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