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O=C1CCC/C=C\CCCCCCCCCC1
O=C1CCC/C=C\CCCCCCCCCC1
Optimized 10
O=C1CCC/C=C\CCCCCCCCCC(=O)C1
C17H28O2
MolWeight264.41
TPSA34.14
logP4.77
QED0.47
SAscore2.89
Similarity0.81
O=C1CCC/C=C\CCCCCCCCCCCC(=O)N1
C18H31NO2
MolWeight293.45
TPSA46.17
logP4.66
QED0.52
SAscore2.75
Similarity0.71
O=C1CCC/C=C\CCCCCCCCCCCCN1
C18H33NO
MolWeight279.47
TPSA29.1
logP5.13
QED0.61
SAscore2.71
Similarity0.68
CN(C)C1CC/C=C\CCCCCCCCC(=O)CCC1
C19H35NO
MolWeight293.5
TPSA20.31
logP5.13
QED0.62
SAscore3.32
Similarity0.67
C=CC1CCCCCCCCCC/C=C\CCCC(=O)N1
C19H33NO
MolWeight291.48
TPSA29.1
logP5.3
QED0.65
SAscore3.55
Similarity0.66
CCOC1CCC/C=C\CCCCCCCCCCC1=O
C19H34O2
MolWeight294.48
TPSA26.3
logP5.6
QED0.62
SAscore3.34
Similarity0.66
CN1C=CCCC/C=C\CCCCCCCCCCC1=O
C19H33NO
MolWeight291.48
TPSA20.31
logP5.6
QED0.53
SAscore3.08
Similarity0.66
O=C1CCCCCCCCCC/C=C\CCCn2ncnc21
C18H29N3O
MolWeight303.45
TPSA47.78
logP4.71
QED0.65
SAscore3.12
Similarity0.62
O=C1CCC/C=C\CCCCCCCCCC[C@@H]2CCCN12
C20H35NO
MolWeight305.51
TPSA20.31
logP5.62
QED0.53
SAscore3.13
Similarity0.62
COCCN1CCC/C=C\CCCCCCCCCC1=O
C18H33NO2
MolWeight295.47
TPSA29.54
logP4.32
QED0.73
SAscore2.73
Similarity0.59
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)236.4
???
Molecular Refractivity (MR)74.168
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Volume262
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Density0.902
???
pKa8.077
???
Check Acidbase
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nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing16
???
nHet1
???
fChar0
???
nRig17
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Flexibility0.0
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Stereo Centers0
???
TPSA17.07
???
logS-4.275
???
logP5.197
???
Medicinal Chemistry
QED0.528
???
SAscore2.659
???
SCscore2.456
???
Fsp30.812
???
NPscore0.495
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
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Golden TriangleAccepted
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability2.083
???
MDCK Permeability6.0e-06
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Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.510%
???
VD11.323
???
BBB Penetration--
???
Fu32.776%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.007
???
T1/20.012
???
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 Factors1.764
???
IGC502.094
???
LC50FM5.451
???
LC50DM9.284
???
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)
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Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule1 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)
???
FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???