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C1CCCC1
C1CCCC1
Optimized 10
C1=CCCCCCCCCCC1
C12H22
MolWeight166.31
TPSA0.0
logP4.46
QED0.47
SAscore2.2
Similarity0.42
C1=CC12CCCCCCCCCC2
C13H22
MolWeight178.32
TPSA0.0
logP4.46
QED0.48
SAscore3.16
Similarity0.39
C1CCCCCCNCCCCC1
C12H25N
MolWeight183.34
TPSA12.03
logP3.49
QED0.61
SAscore1.96
Similarity0.38
C1CCCCCC2CC2CCCC1
C13H24
MolWeight180.33
TPSA0.0
logP4.54
QED0.51
SAscore2.81
Similarity0.38
CC12CCCCCCCCCC1CC2
C14H26
MolWeight194.36
TPSA0.0
logP4.93
QED0.51
SAscore3.28
Similarity0.37
NCCOC1CCCCCCCC1
C11H23NO
MolWeight185.31
TPSA35.25
logP2.46
QED0.73
SAscore2.43
Similarity0.36
C1CCCCC2(CCCC1)CCCO2
C13H24O
MolWeight196.33
TPSA9.23
logP4.06
QED0.57
SAscore3.15
Similarity0.36
O=S(=O)(O)NC1CCCCCCCCC1
C10H21NO3S
MolWeight235.35
TPSA66.4
logP2.27
QED0.72
SAscore2.45
Similarity0.36
C1CCCCC(N2CCCC2)CCCC1
C14H27N
MolWeight209.38
TPSA3.24
logP3.98
QED0.63
SAscore2.17
Similarity0.33
NC(=O)CC(=O)C1CCCCCCCCCC1
C14H25NO2
MolWeight239.36
TPSA60.16
logP2.96
QED0.77
SAscore2.53
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)70.14
???
Molecular Refractivity (MR)23.085
???
Volume85
???
Density0.825
???
pKa9.151
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
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nRing1
???
MaxRing5
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nHet0
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fChar0
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nRig5
???
Flexibility0.0
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Stereo Centers0
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TPSA0.0
???
logS-2.619
???
logP1.951
???
Medicinal Chemistry
QED0.408
???
SAscore1.0
???
SCscore1.435
???
Fsp31.0
???
NPscore-0.047
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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)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.426
???
MDCK Permeability-4.0e-05
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Pgp-inhibitor--
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB41.768%
???
VD3.195
???
BBB Penetration--
???
Fu29.423%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.894
???
T1/20.065
???
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+++
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Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.543
???
IGC50-0.26
???
LC50FM3.249
???
LC50DM8.359
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Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
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NR-AhR---
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NR-Aromatase---
???
NR-ER---
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NR-ER-LBD---
???
NR-PPAR-gamma---
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SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
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---
???