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C=C
C=C
Optimized 10
C=CC=CC=COC1=CC(CC=C)O1
C12H14O2
MolWeight190.24
TPSA18.46
logP3.08
QED0.36
SAscore4.68
Similarity0.05
C=CC=CC[N+](C)Cc1ccccc1C=C
C15H19N+
MolWeight213.32
TPSA5.9
logP3.34
QED0.51
SAscore3.59
Similarity0.04
C=CC=CC=CC(=C)c1ccncc1OC
C14H15NO
MolWeight213.28
TPSA22.12
logP3.4
QED0.7
SAscore3.25
Similarity0.04
C=CC=CC=COC=C(C)C1=CN=C1C=C
C14H15NO
MolWeight213.28
TPSA21.59
logP3.69
QED0.49
SAscore4.52
Similarity0.04
C=CC=CC=CC=C1C(C)C(=C)CC1(C)C(=O)O
C16H20O2
MolWeight244.33
TPSA37.3
logP3.9
QED0.6
SAscore4.69
Similarity0.04
C=CC=CN=C=C1C=N1
C7H6N2
MolWeight118.14
TPSA24.72
logP1.32
QED0.39
SAscore5.13
Similarity0.04
C=CC=CC=C1C=C(O)C1
C9H10O
MolWeight134.18
TPSA20.23
logP2.5
QED0.57
SAscore3.94
Similarity0.03
C=CC=CNC1(C)C=CC1
C9H13N
MolWeight135.21
TPSA12.03
logP1.99
QED0.46
SAscore4.74
Similarity0.03
C=CC=CC=CC=C1C=C1
C10H10
MolWeight130.19
TPSA0.0
logP2.78
QED0.52
SAscore3.51
Similarity0.03
C=C1C=CCC=C(C#N)C1
C9H9N
MolWeight131.18
TPSA23.79
logP2.34
QED0.49
SAscore4.05
Similarity0.03
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)28.05
???
Molecular Refractivity (MR)11.254
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Volume40
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Density0.701
???
pKa9.31
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Check Acidbase
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nHA0
???
nHD0
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nRot0
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nRing0
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MaxRing0
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nHet0
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fChar0
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nRig1
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Flexibility0.0
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Stereo Centers0
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TPSA0.0
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logS-2.353
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logP0.802
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Medicinal Chemistry
QED0.344
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SAscore4.09
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SCscore1.132
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Fsp30.0
???
NPscore0.441
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.414
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MDCK Permeability-5.3e-05
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Pgp-inhibitor---
???
Pgp-substrate+++
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HIA+++
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F20%+++
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F30%+++
???
Distribution
PPB0.000%
???
VD2.712
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BBB Penetration++
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Fu89.724%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
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CYP2C9 inhibitor---
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CYP2C9 substrate++
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CYP3A4 inhibitor---
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CYP3A4 substrate---
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Excretion
CL1.607
???
T1/20.269
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Toxicity
hERG Blockers---
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H-HT-
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DILI+++
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AMES Toxicity---
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FDAMDD+
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Skin Sensitization+
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Carcinogencity+
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Eye Corrosion+++
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Eye Irritation++
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Environmental Toxicity
Bioconcentration Factors0.956
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IGC50-0.673
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LC50FM4.177
???
LC50DM7.827
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Tox21 Pathway
NR-AR---
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NR-AR-LBD---
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NR-AhR---
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NR-Aromatase---
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NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
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SR-ATAD5---
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SR-HSE---
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SR-MMP---
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SR-p53---
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Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???