Canonical Smiles : CC(C)CC(CC(=O)OC(C)(C)C)C(=O)NC1CC2=CN(CCCCCCCNC1=O)C3=CC=CC=C23
Inchi Key : GXZVDZJVTFFYJN-TUXUZCGSSA-N
IUPAC : tert-butyl 5-methyl-3-[[(11S)-10-oxo-1,9-diazatricyclo[11.6.1.014,19]icosa-13(20),14,16,18-tetraen-11-yl]carbamoyl]hexanoate
Pubchem ID : 67693565
Smiles : CC(C)CC(CC(=O)OC(C)(C)C)C(=O)NC1Cc2cn(c3ccccc23)CCCCCCCNC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 511.34
Volume : 551.463
Density : 0.927
nHA : 7
nHD : 2
nRot : 9
nRing : 3
Max Ring : 19
nHet: 7
fChar : 0
nRig : 25
Flexibility : 0.36
Stereo Centers : 3
TPSA : 89.43
logS : -5.441
logP: 5.197
logD7.4 : 4.933
ABSORPTION
Caco-2 Permeability : -4.68
MDCK Permeability : 0.0000273065
Pgp-inhibitor : 0.989
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.052
F30% : 0.09
DISTRIBUTION
PPB : 0.944232
VD : 0.857
BBB Penetration : 0.442
Fu : 0.0379836
METABOLISM
CYP 1A2 inhibitor : 0.075
CYP 1A2 substrate : 0.158
CYP 2C19 inhibitor : 0.829
CYP 2C19 substrate : 0.098
CYP 2C9 inhibitor : 0.762
CYP 2C9 substrate : 0.903
CYP 2D6 inhibitor : 0.46
CYP 2D6 substrate : 0.426
CYP 3A4 inhibitor : 0.955
CYP 3A4 substrate : 0.414
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MEDICINAL CHEMISTRY
QED : 0.526
SAscore : 4.851
Fsp : 0.633
MCE-18 : 74.082
NPscore : -0.064
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 : 0.033
H-HT : 0.123
DILI : 0.589
AMES Toxicity : 0.519
Rat Oral Acute Toxicity : 0.684
FDAMDD : 0.488
Skin Sensitization : 0.054
Carcinogencity : 0.903
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.078
Bioconcentration Factor : 0.38
IGC50 : 4.222
LC50FM : 4.488
LC50DM : 4.31
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.122
NR-Aromatase : 0.827
NR-ER : 0.161
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.08
SR-ARE : 0.247
SR-ATAD5 : 0.003
SR-HSE : 0.217
SR-MMP : 0.359
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.031
t1/2 : 0.359
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