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CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I
CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I
Optimized 10
CNC(=O)c1c(I)cc(I)c(C(=O)O)c1I
C9H6I3NO3
MolWeight556.75
TPSA66.4
logP0.87
QED0.55
SAscore2.89
Similarity0.27
CNC(=O)c1c(I)cnn1CCCCC(=O)O
C10H14IN3O3
MolWeight351.01
TPSA84.22
logP0.94
QED0.59
SAscore2.6
Similarity0.2
CCCCNC1=C(I)C(=O)C(C(=O)NC)=C1I
C11H14I2N2O2
MolWeight459.91
TPSA58.2
logP1.97
QED0.38
SAscore3.23
Similarity0.19
CNC(=O)C1=C(I)C(C(=O)O)=C(I)CC1
C9H9I2NO3
MolWeight432.87
TPSA66.4
logP1.48
QED0.66
SAscore3.48
Similarity0.18
CNC(=O)c1c(I)c(CI)c(C)[nH]c1=O
C9H10I2N2O2
MolWeight431.88
TPSA61.96
logP1.73
QED0.55
SAscore3.05
Similarity0.18
CNC(=O)c1c(I)c1=O
C5H4INO2
MolWeight236.93
TPSA46.17
logP0.26
QED0.69
SAscore2.6
Similarity0.16
CNC(=O)C1=C(I)C1C(=O)O
C6H6INO3
MolWeight266.94
TPSA66.4
logP0.11
QED0.7
SAscore3.56
Similarity0.15
CNC(=O)C1=C(I)C(I)=C1C1CC1
C9H9I2NO
MolWeight400.88
TPSA29.1
logP2.59
QED0.71
SAscore3.37
Similarity0.13
CNC(=O)C1=C(I)C(O)=C1CC1CC1
C10H12INO2
MolWeight304.99
TPSA49.33
logP2.1
QED0.78
SAscore3.26
Similarity0.13
CNC(=O)c1snc(O)c1I
C5H5IN2O2S
MolWeight283.91
TPSA62.22
logP1.18
QED0.75
SAscore3.31
Similarity0.13
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1253.87
???
Molecular Refractivity (MR)205.612
???
Volume602
???
Density2.083
???
pKa6.902
???
Check Acidacid
???
nHA6
???
nHD6
???
nRot11
???
nRing2
???
MaxRing6
???
nHet18
???
fChar0
???
nRig18
???
Flexibility0.611
???
Stereo Centers0
???
TPSA191.0
???
logS-2.577
???
logP5.567
???
Medicinal Chemistry
QED0.124
???
SAscore3.219
???
SCscore3.004
???
Fsp30.25
???
NPscore-0.207
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.045
???
MDCK Permeability-2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB39.859%
???
VD0.235
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.476
???
T1/20.023
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.009
???
IGC502.376
???
LC50FM5.006
???
LC50DM2.152
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor-
???