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CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O
CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O
Optimized 10
CC1=C(N2CC2)C(=O)C(CO)=C(CO)C1=O
C11H13NO4
MolWeight223.08
TPSA77.61
logP-0.21
QED0.47
SAscore3.01
Similarity0.61
CC1=C(N2CC2)C(=O)N(C2=C(CO)C(=O)C(N3CC3)=C(C)C2=O)C(CO)C1
C19H23N3O5
MolWeight373.16
TPSA100.93
logP-0.22
QED0.48
SAscore3.91
Similarity0.6
CC1=C(N2CC2)C(=O)C(CO)=C(N2CCN(C3=C(C4CC4)C=N3)CC2)C1=O
C20H24N4O3
MolWeight368.18
TPSA76.22
logP0.78
QED0.56
SAscore3.41
Similarity0.6
CC1=C(CO)C(=O)C(N2CC2)=C(C)C(=O)CC(N2CC2)=C(N2CC2)C1=O
C19H23N3O4
MolWeight357.17
TPSA80.47
logP0.32
QED0.7
SAscore3.67
Similarity0.58
CC1=C(N2CC2)C(=O)C(CO)=C(CO)C(=O)C(N2CC2)=C(C)C1
C17H22N2O4
MolWeight318.16
TPSA80.62
logP0.42
QED0.71
SAscore3.76
Similarity0.58
CC1=C(N2CC2)C(=O)C(CO)=C2C(C(=O)O)=C(N3CC3)C(=O)C12
C16H16N2O5
MolWeight316.11
TPSA97.69
logP-0.44
QED0.66
SAscore3.83
Similarity0.56
CC(=CO)C(=O)C(=CN1CCN(C2=C(CO)C(=O)C(N3CC3)=C(C)C2=O)CC1)CO
C21H27N3O6
MolWeight417.19
TPSA121.39
logP0.06
QED0.22
SAscore3.75
Similarity0.56
CC1=C(N2CC2)C(C)=C(CO)C(=O)C(N2CC2)=C(C2CC2)C1
C18H24N2O2
MolWeight300.18
TPSA43.32
logP1.55
QED0.8
SAscore3.34
Similarity0.55
CC1=C(N2CC2)C(=O)C(CO)=C(N2CCN(C3CC3)C(=O)C(C)=C2C)C1=O
C20H25N3O4
MolWeight371.18
TPSA80.93
logP0.44
QED0.58
SAscore3.33
Similarity0.54
CC1=CC(=O)C(N2CCN(C3=C(CO)C(=O)C(N4CC4)=C(C)C3=O)CC2)=C(CO)C1=O
C22H25N3O6
MolWeight427.17
TPSA118.23
logP-0.09
QED0.42
SAscore3.37
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)234.25
???
Molecular Refractivity (MR)59.972
???
Volume215
???
Density1.09
???
pKa7.76
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot3
???
nRing3
???
MaxRing6
???
nHet5
???
fChar0
???
nRig14
???
Flexibility0.214
???
Stereo Centers0
???
TPSA60.39
???
logS-1.877
???
logP-0.71
???
Medicinal Chemistry
QED0.516
???
SAscore2.909
???
SCscore2.745
???
Fsp30.5
???
NPscore0.508
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.148
???
MDCK Permeability-2.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB18.179%
???
VD0.923
???
BBB Penetration--
???
Fu86.719%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.7
???
T1/20.005
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.314
???
IGC50-0.25
???
LC50FM3.309
???
LC50DM9.631
???
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 Rule6 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???