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CC1CCCC1
CC1CCCC1
Optimized 10
FC1CCCC1
C5H9F
MolWeight88.12
TPSA0.0
logP1.9
QED0.42
SAscore2.41
Similarity0.48
C[C@@H]1CCCC[C@@H]1S(C)(=O)=O
C8H16O2S
MolWeight176.28
TPSA34.14
logP1.61
QED0.61
SAscore3.18
Similarity0.39
CC1CCCCC(C(=O)N2CC2C)CCC1
C14H25NO
MolWeight223.36
TPSA20.08
logP3.21
QED0.62
SAscore3.38
Similarity0.39
CC1CCCCC(C)C2(CC=CS2)CCC1
C15H26S
MolWeight238.44
TPSA0.0
logP5.39
QED0.55
SAscore4.92
Similarity0.37
CC1CCCCC2(CCCCC2C)C1
C14H26
MolWeight194.36
TPSA0.0
logP4.78
QED0.52
SAscore3.83
Similarity0.36
CC1CCCC(N=C(O)C(=O)O)CCC1
C11H19NO3
MolWeight213.28
TPSA69.89
logP2.39
QED0.52
SAscore2.82
Similarity0.35
CC1CCCCC(CNC2CCCC2)CC1
C15H29N
MolWeight223.4
TPSA12.03
logP4.12
QED0.76
SAscore2.66
Similarity0.33
CC1CCCNC(C)(C)C(C(=O)O)CCC1
C13H25NO2
MolWeight227.35
TPSA49.33
logP2.66
QED0.72
SAscore3.81
Similarity0.33
CC1CCCCCC(CC2CCCC2)C1
C15H28
MolWeight208.39
TPSA0.0
logP5.17
QED0.59
SAscore2.79
Similarity0.33
CC1CC(COCC2CCCCC2C)C1
C14H26O
MolWeight210.36
TPSA9.23
logP3.88
QED0.68
SAscore3.24
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)84.16
???
Molecular Refractivity (MR)27.632
???
Volume101
???
Density0.833
???
pKa8.882
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing5
???
nHet0
???
fChar0
???
nRig5
???
Flexibility0.0
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Stereo Centers0
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TPSA0.0
???
logS-3.307
???
logP2.197
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Medicinal Chemistry
QED0.422
???
SAscore1.573
???
SCscore1.642
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Fsp31.0
???
NPscore0.029
???
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 Permeability1.621
???
MDCK Permeability-3.4e-05
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Pgp-inhibitor---
???
Pgp-substrate+++
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HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB47.395%
???
VD1.659
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BBB Penetration++
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Fu41.331%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
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Excretion
CL2.145
???
T1/20.002
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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+++
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Environmental Toxicity
Bioconcentration Factors1.882
???
IGC50-0.167
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LC50FM2.695
???
LC50DM8.256
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Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
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---
???