Canonical Smiles : Ccc(Cc)Coc(=O)C(C)Np(=O)(Occ1C(C(C(O1)(C#N)C2=Cc=C3N2N=Cn=C3N)O)O)Oc4=Cc=Cc=C4
Inchi Key : Rwwylegwbnmmlj-Ysoarwbdsa-N
IUPAC : 2-Ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-Aminopyrrolo[2,1-F][1,2,4]Triazin-7-Yl)-5-Cyano-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Phenoxyphosphoryl]Amino]Propanoate
Pubchem ID : 121304016
Smiles : CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(=N)[nH]cnn23)C(O)C1O)Oc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 602.23
Volume : 571.087
Density : 1.055
nHA : 14
nHD : 5
nRot : 14
nRing : 4
Max Ring : 9
nHet: 15
fChar : 0
nRig : 25
Flexibility : 0.56
Stereo Centers : 6
TPSA : 204.28
logS : -2.392
logP: 1.664
logD7.4 : 1.084
ABSORPTION
Caco-2 Permeability : -5.996
MDCK Permeability : 0.00000419699
Pgp-inhibitor : 0.022
Pgp-substrate : 0.938
HIA : 0.91
F20% : 0.105
F30% : 0.78
DISTRIBUTION
PPB : 0.467194
VD : 1.71
BBB Penetration : 0.245
Fu : 0.431849
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.204
CYP 2C19 inhibitor : 0.38
CYP 2C19 substrate : 0.073
CYP 2C9 inhibitor : 0.306
CYP 2C9 substrate : 0.899
CYP 2D6 inhibitor : 0.831
CYP 2D6 substrate : 0.135
CYP 3A4 inhibitor : 0.493
CYP 3A4 substrate : 0.603
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MEDICINAL CHEMISTRY
QED : 0.142
SAscore : 5.111
Fsp : 0.481
MCE-18 : 92.8
NPscore : 0.217
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.65
H-HT : 0.781
DILI : 0.888
AMES Toxicity : 0.779
Rat Oral Acute Toxicity : 0.799
FDAMDD : 0.949
Skin Sensitization : 0.188
Carcinogencity : 0.096
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.605
IGC50 : 4.666
LC50FM : 6.765
LC50DM : 6.588
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.668
NR-Aromatase : 0.96
NR-ER : 0.058
NR-ER-LBD : 0.161
NR-PPAR-gamma : 0.005
SR-ARE : 0.489
SR-ATAD5 : 0.023
SR-HSE : 0.011
SR-MMP : 0.037
SR-p53 : 0.446
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.434
t1/2 : 0.871
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