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CC1CCCCC1C
CC1CCCCC1C
Optimized 10
CC1CCCCC1CCC1CC1C
C13H24
MolWeight180.19
TPSA0.0
logP5.02
QED0.61
SAscore3.54
Similarity0.49
CC1CCCCC(C)C(CO)CCCCC1C
C16H32O
MolWeight240.25
TPSA20.23
logP5.22
QED0.71
SAscore3.64
Similarity0.47
CC1CCCCC1CCC1CCC1
C13H24
MolWeight180.19
TPSA0.0
logP5.13
QED0.6
SAscore2.89
Similarity0.37
CC1CCCCC1CCC1CCCCC1C1OCC1C
C19H34O
MolWeight278.26
TPSA9.23
logP5.85
QED0.67
SAscore4.12
Similarity0.31
CC1CCCCC1CCC1CCCCC12CCC2C
C19H34
MolWeight262.27
TPSA0.0
logP6.8
QED0.57
SAscore4.42
Similarity0.31
CC1CCCCC1CCC1CCCCC1CNC1CCCC1C
C22H41N
MolWeight319.32
TPSA12.03
logP6.88
QED0.62
SAscore3.86
Similarity0.29
CC1CCCCC1CCC1CCCCC1COC1CCCCC1C
C23H42O
MolWeight334.32
TPSA9.23
logP7.38
QED0.51
SAscore3.91
Similarity0.28
CC1CCCCC1C=NCC1CCCCC1CCC1CCCCC1C
C24H43N
MolWeight345.34
TPSA12.36
logP7.25
QED0.45
SAscore4.31
Similarity0.27
CC1CCCCC1CCC1CCCCC1CC1CC1=O
C19H32O
MolWeight276.25
TPSA17.07
logP5.72
QED0.66
SAscore3.97
Similarity0.25
CC1CCCCC1CCC1CCCCC1CCN1CCCCC1C
C23H43N
MolWeight333.34
TPSA3.24
logP7.22
QED0.52
SAscore3.73
Similarity0.24
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)112.22
???
Molecular Refractivity (MR)36.796
???
Volume133
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Density0.844
???
pKa9.567
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.0
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Stereo Centers2
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TPSA0.0
???
logS-4.065
???
logP2.833
???
Medicinal Chemistry
QED0.452
???
SAscore2.531
???
SCscore1.826
???
Fsp31.0
???
NPscore0.388
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.676
???
MDCK Permeability-3.0e-05
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Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB51.598%
???
VD2.661
???
BBB Penetration++
???
Fu42.768%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
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Excretion
CL2.517
???
T1/20.004
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization+
???
Carcinogencity+
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Eye Corrosion+++
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Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.537
???
IGC500.641
???
LC50FM3.236
???
LC50DM8.926
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???