Canonical Smiles : CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCC(=O)O)C(C)C)CCC(=O)O)CC3=CNC4=CC=CC=C43)CCC(=O)O
Inchi Key : BZZYMYLXSCBOFH-UHFFFAOYSA-N
IUPAC : 3-[15,21-bis(2-carboxyethyl)-12-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-6-yl]propanoic acid
Pubchem ID : 157010093
Smiles : CC1NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)O)NC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 897.39
Volume : 865.953
Density : 1.036
nHA : 23
nHD : 11
nRot : 12
nRing : 4
Max Ring : 27
nHet: 23
fChar : 0
nRig : 49
Flexibility : 0.245
Stereo Centers : 7
TPSA : 351.7
logS : -3.069
logP: -1.443
logD7.4 : -0.854
ABSORPTION
Caco-2 Permeability : -7.339
MDCK Permeability : 0.00000223257
Pgp-inhibitor : 0
Pgp-substrate : 0.919
HIA : 1
F20% : 0.999
F30% : 0.997
DISTRIBUTION
PPB : 0.350146
VD : 0.433
BBB Penetration : 0.001
Fu : 0.464896
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.002
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.016
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.988
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.061
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.11
SAscore : 5.611
Fsp : 0.537
MCE-18 : 117.222
NPscore : 0.866
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.77
DILI : 0.04
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.642
FDAMDD : 0.16
Skin Sensitization : 0.031
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.003
Respiratory Toxicity : 0.003
Bioconcentration Factor : -0.188
IGC50 : 2.91
LC50FM : 3.981
LC50DM : 5.096
NR-AR : 0.419
NR-AR-LBD: 0.104
NR-AhR : 0.005
NR-Aromatase : 0.003
NR-ER : 0.324
NR-ER-LBD : 0.838
NR-PPAR-gamma : 0.212
SR-ARE : 0.032
SR-ATAD5 : 0.004
SR-HSE : 0.007
SR-MMP : 0.051
SR-p53 : 0.056
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.482
t1/2 : 0.926
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