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C1CCC2CCCCC2C1
C1CCC2CCCCC2C1
Optimized 10
O=C1CCCCC2CCCCC2CCCC1
C15H26O
MolWeight222.37
TPSA17.07
logP4.5
QED0.59
SAscore3.19
Similarity0.64
O=C(O)NC1CCCCC2CCCCC2CCC1
C15H27NO2
MolWeight253.39
TPSA49.33
logP4.17
QED0.74
SAscore3.35
Similarity0.58
CCC1CCC2CCCCC2CCCCO1
C15H28O
MolWeight224.39
TPSA9.23
logP4.55
QED0.64
SAscore3.49
Similarity0.57
C1CCC2CCCCC2CC(C2CCCC2)CC1
C18H32
MolWeight248.45
TPSA0.0
logP5.95
QED0.54
SAscore3.09
Similarity0.56
CC1CCCCC2CCCCC2CC1C1CC1
C17H30
MolWeight234.43
TPSA0.0
logP5.42
QED0.57
SAscore3.69
Similarity0.55
COC(=O)C1CCCC2CCCCC2CCC1
C15H26O2
MolWeight238.37
TPSA26.3
logP3.94
QED0.65
SAscore3.12
Similarity0.55
NCCN1CCCCCC2CCCCC2C1
C14H28N2
MolWeight224.39
TPSA29.26
logP2.63
QED0.78
SAscore3.23
Similarity0.51
C1CNCC([C@H]2CCCC[C@H]3CCCC[C@H]23)C1
C16H29N
MolWeight235.41
TPSA12.03
logP3.98
QED0.72
SAscore3.4
Similarity0.5
CCCCC1CCCC2CCCCC2CN1
C15H29N
MolWeight223.4
TPSA12.03
logP4.12
QED0.76
SAscore3.23
Similarity0.48
CNCC1CCCCC1C1CCCC2CCCCC21
C18H33N
MolWeight263.47
TPSA12.03
logP4.62
QED0.78
SAscore3.69
Similarity0.41
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)138.25
???
Molecular Refractivity (MR)43.916
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Volume156
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Density0.886
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pKa7.505
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Check Acidbase
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nHA0
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nHD0
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nRot0
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nRing2
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MaxRing10
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nHet0
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fChar0
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nRig11
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Flexibility0.0
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Stereo Centers0
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TPSA0.0
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logS-5.182
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logP3.367
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Medicinal Chemistry
QED0.481
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SAscore1.679
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SCscore1.389
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Fsp31.0
???
NPscore0.367
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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)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.65
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MDCK Permeability-2.7e-05
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Pgp-inhibitor---
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Pgp-substrate++
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HIA+++
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F20%+++
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F30%+++
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Distribution
PPB80.067%
???
VD5.547
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BBB Penetration+
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Fu14.760%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
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CYP2C9 inhibitor---
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CYP2C9 substrate+++
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CYP3A4 inhibitor---
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CYP3A4 substrate---
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Excretion
CL1.939
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T1/20.002
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Toxicity
hERG Blockers---
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H-HT-
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DILI+++
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AMES Toxicity---
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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 Factors3.457
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IGC501.054
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LC50FM3.541
???
LC50DM8.819
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Tox21 Pathway
NR-AR---
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NR-AR-LBD---
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NR-AhR---
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NR-Aromatase---
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NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
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SR-ATAD5---
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SR-HSE---
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SR-MMP---
???
SR-p53---
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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---
???