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CCCCC(CC)COCC(O)CO
CCCCC(CC)COCC(O)CO
Optimized 10
CCCCC(CC)COCC(O)CCO
C12H26O3
MolWeight218.19
TPSA49.69
logP2.8
QED0.59
SAscore3.17
Similarity0.8
CCCCC(CC)COCC(O)c1ccco1
C14H24O3
MolWeight240.17
TPSA42.6
logP3.98
QED0.72
SAscore3.2
Similarity0.54
CCCCC(CC)COCC(O)COCC1CCOCC1
C17H34O4
MolWeight302.25
TPSA47.92
logP3.64
QED0.6
SAscore3.27
Similarity0.51
CCCCC(CC)COCC(O)COCCCCC(CO)C1OCCO1
C20H40O6
MolWeight376.28
TPSA77.38
logP3.24
QED0.38
SAscore3.94
Similarity0.47
CCCCC(CC)COCC(O)C1CCC(CO)CC1COCC
C20H40O4
MolWeight344.29
TPSA58.92
logP4.43
QED0.54
SAscore4.13
Similarity0.46
CCCCC(CC)COCC(O)COCCC1COCC(CC)C1
C20H40O4
MolWeight344.29
TPSA47.92
logP4.5
QED0.48
SAscore3.87
Similarity0.45
CCCCC(CC)COCC(O)COCCCCC1(CC)COCC1O
C21H42O5
MolWeight374.3
TPSA68.15
logP4.03
QED0.4
SAscore4.17
Similarity0.44
CCCCC(CC)COCC(O)COCCCCC(CC)COC1CC1
C22H44O4
MolWeight372.32
TPSA47.92
logP5.61
QED0.33
SAscore3.59
Similarity0.42
CCCCC(CC)COCCOCC1COCC(O)C1
C16H32O4
MolWeight288.23
TPSA47.92
logP3.35
QED0.59
SAscore3.61
Similarity0.4
CCCCC1CC[C@@H](CO)CC(O)COC1
C13H26O3
MolWeight230.19
TPSA49.69
logP2.24
QED0.78
SAscore3.83
Similarity0.17
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)204.31
???
Molecular Refractivity (MR)57.218
???
Volume220
???
Density0.929
???
pKa9.261
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot9
???
nRing0
???
MaxRing0
???
nHet3
???
fChar0
???
nRig0
???
Stereo Centers2
???
TPSA49.69
???
logS-1.653
???
logP1.573
???
Medicinal Chemistry
QED0.599
???
SAscore3.065
???
SCscore2.51
???
Fsp31.0
???
NPscore0.885
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.021
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB46.574%
???
VD2.047
???
BBB Penetration++
???
Fu72.461%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.073
???
T1/20.291
???
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 Factors0.564
???
IGC500.725
???
LC50FM3.641
???
LC50DM10.405
???
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 Rule1 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---
???