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CCc1ccccc1
CCc1ccccc1
Optimized 10
CCc1ccccc1OC(O)Cc1ccccc1
C16H18O2
MolWeight242.32
TPSA29.46
logP3.19
QED0.82
SAscore2.29
Similarity0.39
CCc1ccccc1C(O)=NCc1ccccc1
C16H17NO
MolWeight239.32
TPSA32.59
logP3.75
QED0.64
SAscore2.02
Similarity0.39
CCc1ccccc1NCCCc1ccccc1
C17H21N
MolWeight239.36
TPSA12.03
logP4.29
QED0.74
SAscore1.55
Similarity0.38
CCOC(=O)C(CC)c1ccccc1
C12H16O2
MolWeight192.26
TPSA26.3
logP2.74
QED0.69
SAscore2.1
Similarity0.38
COc1ccccc1OCc1ccccc1
C14H14O2
MolWeight214.26
TPSA18.46
logP3.27
QED0.78
SAscore1.22
Similarity0.37
Cc1ccccc1COCc1ccccc1
C15H16O
MolWeight212.29
TPSA9.23
logP3.71
QED0.75
SAscore1.45
Similarity0.37
CCOC(=O)[C@@H](Cc1ccccc1)n1cccc1
C15H17NO2
MolWeight243.31
TPSA31.23
logP2.83
QED0.76
SAscore2.51
Similarity0.36
CCC1NCCCC1c1ccccc1
C13H19N
MolWeight189.3
TPSA12.03
logP2.93
QED0.75
SAscore2.9
Similarity0.36
CCc1ccc(-c2ccccc2CCOC)cc1
C17H20O
MolWeight240.35
TPSA9.23
logP4.11
QED0.76
SAscore1.65
Similarity0.34
CCc1ccccc1CCc1ccccc1CO
C17H20O
MolWeight240.35
TPSA20.23
logP3.53
QED0.85
SAscore1.83
Similarity0.29
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)106.17
???
Molecular Refractivity (MR)35.82
???
Volume116
???
Density0.915
???
pKa8.002
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.167
???
Stereo Centers0
???
TPSA0.0
???
logS-2.65
???
logP2.249
???
Medicinal Chemistry
QED0.515
???
SAscore1.0
???
SCscore1.542
???
Fsp30.25
???
NPscore-0.773
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.759
???
MDCK Permeability-3.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB69.943%
???
VD3.07
???
BBB Penetration+++
???
Fu31.979%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.167
???
T1/20.037
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.476
???
IGC500.311
???
LC50FM3.644
???
LC50DM8.431
???
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)
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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---
???