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C=CC/C=C/CO
C=CC/C=C/CO
Optimized 10
C=CC/C=C/CCC=CC/C=C/CO
C13H20O
MolWeight192.15
TPSA20.23
logP3.48
QED0.46
SAscore3.26
Similarity0.47
C=CC/C=C/COC=CC/C=C/COC=C1CC(O)C1
C17H24O3
MolWeight276.17
TPSA38.69
logP3.29
QED0.38
SAscore3.98
Similarity0.25
C=CC/C=C/COC=CCOCc1ccccn1
C15H19NO2
MolWeight245.14
TPSA31.35
logP2.91
QED0.38
SAscore3.09
Similarity0.24
C=CC/C=C/COC=CC/C=C/COCCC1=CCOC1
C18H26O3
MolWeight290.19
TPSA27.69
logP3.79
QED0.31
SAscore3.84
Similarity0.21
C=CC/C=C/COC=CC/C=C/COC=CCC=C1COC1
C19H26O3
MolWeight302.19
TPSA27.69
logP3.91
QED0.3
SAscore4.18
Similarity0.2
C=CC/C=C/COC=CC/C=C/COCCCC1N=C(O)C=CO1
C19H27NO4
MolWeight333.19
TPSA60.28
logP3.35
QED0.31
SAscore4.61
Similarity0.2
C=CC/C=C/COC=CC/C=C/COC=CCC1=CCOC(=O)C1O
C20H26O5
MolWeight346.18
TPSA64.99
logP2.56
QED0.25
SAscore4.61
Similarity0.2
C=CC/C=C/COC=CC/C=C/COC=CC1C=CCOC1CC
C21H30O3
MolWeight330.22
TPSA27.69
logP4.85
QED0.28
SAscore4.84
Similarity0.19
C=CC/C=C/COC=CC/C=C/COC=CC/C=C/COC1CCSC1
C22H32O3S
MolWeight376.21
TPSA27.69
logP5.39
QED0.21
SAscore4.47
Similarity0.17
C=CC/C=C/COC=CC/C=C/COC=CC/C=C/CC(=O)N1CCN=C(O)C1
C23H32N2O4
MolWeight400.24
TPSA71.36
logP3.32
QED0.27
SAscore4.1
Similarity0.17
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)98.07
???
Molecular Refractivity (MR)31.04
???
Volume115.85
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Density0.85
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot3
???
nRing0
???
MaxRing0
???
nHet1
???
fChar0
???
nRig2
???
Flexibility1.5
???
Stereo Centers0
???
TPSA20.23
???
logS-0.421
???
logP1.112
???
Medicinal Chemistry
QED0.52
???
SAscore3.22
???
SCscore1.443
???
Fsp30.33
???
NPscore3.13
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.284
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%++
???
F30%+++
???
Distribution
PPB39.315%
???
VD0.882
???
BBB Penetration+++
???
Fu55.748%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL3.172
???
T1/20.068
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity-
???
FDAMDD---
???
Skin Sensitization+++
???
Carcinogencity---
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.515
???
IGC50-1.055
???
LC50FM3.728
???
LC50DM3.176
???
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)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
???
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 Rule1 alert(s)
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Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???