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Cc1ccc(C(C)C)c(OC(=O)COC(=O)c2ccc(O)c(O)c2)c1
Cc1ccc(C(C)C)c(OC(=O)COC(=O)c2ccc(O)c(O)c2)c1
Optimized 10
Cc1ccc(C(C)C)c([N-]C(=O)COC(=O)c2ccc(O)c(O)c2)c1
C19H20NO5-
MolWeight342.13
TPSA97.93
logP4.32
QED0.63
SAscore3.06
Similarity0.74
Cc1ccc(C(C)C)c(OC(=O)COc2ccc(O)c(C(=O)O)c2)c1
C19H20O6
MolWeight344.13
TPSA93.06
logP3.93
QED0.62
SAscore2.12
Similarity0.68
Cc1ccc(C(C)C)c(OC(=O)COC(=O)c2ccc3c(c2)CCNO3)c1
C21H23NO5
MolWeight369.16
TPSA73.86
logP3.21
QED0.64
SAscore2.65
Similarity0.67
Cc1ccc(C(C)C)c(OC(=O)COC(=O)c2ccc(O)c(Oc3ccccc3)c2)c1
C25H24O6
MolWeight420.16
TPSA82.06
logP5.43
QED0.41
SAscore2.2
Similarity0.67
Cc1ccc(C(C)C)c(OC(=O)COC(=O)c2cc2=O)c1
C16H16O5
MolWeight288.1
TPSA69.67
logP2.86
QED0.62
SAscore2.2
Similarity0.65
Cc1ccc(C(C)C)c(OC(=O)COC(=O)C2=CC=C(O)C2)c1
C18H20O5
MolWeight316.13
TPSA72.83
logP3.36
QED0.67
SAscore2.81
Similarity0.64
Cc1ccc(C(C)C)c(OC(=O)COC(=O)C(O)c2ccc(O)c(C3CC3)c2)c1
C23H26O6
MolWeight398.17
TPSA93.06
logP3.85
QED0.54
SAscore2.98
Similarity0.63
Cc1ccc(C(C)C)c(OC(=O)CCOC(=O)c2ccc(O)c(O)c2O)c1
C20H22O7
MolWeight374.14
TPSA113.29
logP4.06
QED0.4
SAscore2.41
Similarity0.62
Cc1ccc(C(C)C)c(OC(=O)COC(=O)COC(=O)c2ccc(O)c(C3(O)CCOCC3)c2)c1
C26H30O9
MolWeight486.19
TPSA128.59
logP3.18
QED0.43
SAscore2.78
Similarity0.62
Cc1ccc(C(C)C)c(OC(=O)COC(=O)c2ccc(O)c(C(=O)O)c2)n1
C19H19NO7
MolWeight373.12
TPSA123.02
logP2.82
QED0.74
SAscore2.47
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)344.13
???
Molecular Refractivity (MR)90.96
???
Volume351.72
???
Density0.98
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot7
???
nRing2
???
MaxRing6
???
nHet6
???
fChar0
???
nRig14
???
Flexibility0.5
???
Stereo Centers0
???
TPSA93.06
???
logS-4.684
???
logP3.623
???
Medicinal Chemistry
QED0.49
???
SAscore2.17
???
SCscore3.343
???
Fsp30.26
???
NPscore-0.15
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.44
???
MDCK Permeability0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB89.638%
???
VD1.473
???
BBB Penetration---
???
Fu7.725%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL16.196
???
T1/20.662
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.635
???
IGC501.758
???
LC50FM5.693
???
LC50DM5.241
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule8 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???