Canonical Smiles : Cc1Ccc2(Cc1)C(=O)N(C(=O)N2)Nc(=O)Cn3C4=Cc=Cc5=C4C(=Cc=C5)S3(=O)=O
Inchi Key : Npuvtfhnthrjjm-Uhfffaoysa-N
IUPAC : 2-(2,2-Dioxo-2Λ6-Thia-3-Azatricyclo[6.3.1.04,12]Dodeca-1(11),4,6,8(12),9-Pentaen-3-Yl)-N-(8-Methyl-2,4-Dioxo-1,3-Diazaspiro[4.5]Decan-3-Yl)Acetamide
Pubchem ID : 2421366
Smiles : CC1CCC2(CC1)NC(=O)N(NC(=O)CN1c3cccc4cccc(c34)S1(=O)=O)C2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.13
Volume : 414.345
Density : 1.067
nHA : 9
nHD : 2
nRot : 4
nRing : 5
Max Ring : 11
nHet: 10
fChar : 0
nRig : 30
Flexibility : 0.133
Stereo Centers : 0
TPSA : 115.89
logS : -5.581
logP: 2.823
logD7.4 : 2.484
ABSORPTION
Caco-2 Permeability : -5.236
MDCK Permeability : 0.0000246412
Pgp-inhibitor : 0.621
Pgp-substrate : 0
HIA : 0.006
F20% : 0.019
F30% : 0.013
DISTRIBUTION
PPB : 0.965432
VD : 0.351
BBB Penetration : 0.145
Fu : 0.0193711
METABOLISM
CYP 1A2 inhibitor : 0.075
CYP 1A2 substrate : 0.578
CYP 2C19 inhibitor : 0.841
CYP 2C19 substrate : 0.901
CYP 2C9 inhibitor : 0.914
CYP 2C9 substrate : 0.98
CYP 2D6 inhibitor : 0.494
CYP 2D6 substrate : 0.092
CYP 3A4 inhibitor : 0.826
CYP 3A4 substrate : 0.866
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MEDICINAL CHEMISTRY
QED : 0.704
SAscore : 3.282
Fsp : 0.381
MCE-18 : 105.828
NPscore : -1.429
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.161
DILI : 0.991
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.76
FDAMDD : 0.081
Skin Sensitization : 0.468
Carcinogencity : 0.091
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.027
Bioconcentration Factor : 0.267
IGC50 : 2.65
LC50FM : 3.455
LC50DM : 4.044
NR-AR : 0.447
NR-AR-LBD: 0.005
NR-AhR : 0.237
NR-Aromatase : 0.008
NR-ER : 0.305
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.073
SR-ARE : 0.79
SR-ATAD5 : 0.005
SR-HSE : 0.005
SR-MMP : 0.605
SR-p53 : 0.111
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.961
t1/2 : 0.239
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