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O=C1CCCCCCC/C=C\CCCCCCC1
O=C1CCCCCCC/C=C\CCCCCCC1
Optimized 10
O=C1CCC/C=C\CCCCCCC/C=C\CCCCCC1
C21H36O
MolWeight304.52
TPSA17.07
logP6.92
QED0.44
SAscore2.81
Similarity0.76
O=C1CCCCCCC/C=C\CCCCCCCC(=O)N1
C18H31NO2
MolWeight293.45
TPSA46.17
logP4.66
QED0.52
SAscore2.71
Similarity0.75
O=C1CCCCCC=CCCC/C=C\CCCCCC1
C19H32O
MolWeight276.46
TPSA17.07
logP6.14
QED0.48
SAscore2.93
Similarity0.75
O=C1CCCCCCC/C=C\CCCCCCCC1O
C18H32O2
MolWeight280.45
TPSA37.3
logP4.95
QED0.64
SAscore3.22
Similarity0.73
O=C1CCCCCC/C=C\CCCNC(=O)CCCCCC1
C19H33NO2
MolWeight307.48
TPSA46.17
logP4.7
QED0.66
SAscore2.95
Similarity0.72
O=C1CCCCCCC=CN=C/C=C\CCCCCCC1
C19H31NO
MolWeight289.46
TPSA29.43
logP5.78
QED0.56
SAscore3.25
Similarity0.72
C=C1CCCCCCCC=CCCCCCCCN1C
C19H35N
MolWeight277.5
TPSA3.24
logP6.07
QED0.48
SAscore2.99
Similarity0.68
CC1=NCCCCCC/C=C\CCCCCCCC1=O
C18H31NO
MolWeight277.45
TPSA29.43
logP5.27
QED0.56
SAscore3.02
Similarity0.66
O=C1CCCCCCC/C=C\CCCCCCSCCCN1
C19H35NOS
MolWeight325.56
TPSA29.1
logP5.48
QED0.6
SAscore3.05
Similarity0.64
O=C(O)C1CCCCCC/C=C\CCCCCCCC1=O
C18H30O3
MolWeight294.44
TPSA54.37
logP4.9
QED0.55
SAscore3.24
Similarity0.64
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)250.43
???
Molecular Refractivity (MR)78.785
???
Volume279
???
Density0.898
???
pKa7.879
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing17
???
nHet1
???
fChar0
???
nRig18
???
Flexibility0.0
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Stereo Centers0
???
TPSA17.07
???
logS-4.965
???
logP5.587
???
Medicinal Chemistry
QED0.512
???
SAscore2.599
???
SCscore2.323
???
Fsp30.824
???
NPscore0.44
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
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Golden TriangleAccepted
???
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 Permeability2.09
???
MDCK Permeability1.2e-05
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Pgp-inhibitor+
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.091%
???
VD12.238
???
BBB Penetration---
???
Fu30.718%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL1.816
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
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FDAMDD--
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Skin Sensitization++
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Carcinogencity-
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.982
???
IGC502.206
???
LC50FM5.725
???
LC50DM9.474
???
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)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???