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CCc1cccc2ccccc12
CCc1cccc2ccccc12
Optimized 10
CCc1cccc2ccccc12
C12H12
MolWeight156.09
TPSA0.0
logP4.37
QED0.59
SAscore1.38
Similarity1.0
CCc1ccccccccc1CC
C14H18
MolWeight186.14
TPSA0.0
logP5.06
QED0.66
SAscore1.77
Similarity0.44
CCc1ccccccccc1CCC=Cc1cccc2ccccc12
C26H26
MolWeight338.2
TPSA0.0
logP7.8
QED0.46
SAscore2.39
Similarity0.42
CCc1ccccccccc1-c1ccccn1
C17H17N
MolWeight235.14
TPSA12.89
logP4.75
QED0.75
SAscore1.98
Similarity0.4
CCc1ccccccccccccc1C
C17H20
MolWeight224.16
TPSA0.0
logP6.01
QED0.64
SAscore1.66
Similarity0.38
CCc1ccccccccc1CCc1cc2ccccc2[nH]1
C22H23N
MolWeight301.18
TPSA15.79
logP6.08
QED0.64
SAscore2.33
Similarity0.37
CCc1ccccccccc1CCCc1ccccc1
C21H24
MolWeight276.19
TPSA0.0
logP6.56
QED0.67
SAscore1.93
Similarity0.37
CCc1ccccccccc1C1Cc2ccccc2O1
C20H20O
MolWeight276.15
TPSA9.23
logP5.81
QED0.75
SAscore2.75
Similarity0.37
CCc1ccccccccc1CCC1=CC=CC1
C19H22
MolWeight250.17
TPSA0.0
logP6.22
QED0.69
SAscore2.62
Similarity0.36
CCc1ccccccccc1C1C=CC=CC1
C18H20
MolWeight236.16
TPSA0.0
logP5.89
QED0.68
SAscore3.09
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)156.09
???
Molecular Refractivity (MR)53.33
???
Volume185.81
???
Density0.84
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing10
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nHet0
???
fChar0
???
nRig11
???
Flexibility0.09
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Stereo Centers0
???
TPSA0.0
???
logS-4.095
???
logP4.374
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Medicinal Chemistry
QED0.59
???
SAscore1.38
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SCscore2.103
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Fsp30.17
???
NPscore-0.44
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Lipinski RuleAccepted
???
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)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.996
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.600%
???
VD6.875
???
BBB Penetration--
???
Fu31.799%
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Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL7.536
???
T1/20.193
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization+++
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Carcinogencity+++
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.928
???
IGC501.156
???
LC50FM4.485
???
LC50DM4.661
???
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)
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Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule1 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---
???