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COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
Optimized 10
COc1ccc(C(=O)CC(=O)N(C)c2ccc(C(C)(C)C)cc2)cc1
C21H25NO3
MolWeight339.18
TPSA46.61
logP4.14
QED0.6
SAscore2.04
Similarity0.75
COc1ccc(C(=O)CC(=O)CC(=O)c2ccc(C(C)(C)C(C)(C)C)cc2)cc1
C25H30O4
MolWeight394.21
TPSA60.44
logP5.54
QED0.44
SAscore2.39
Similarity0.72
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2C(=O)c2ccccc2)cc1
C27H26O4
MolWeight414.18
TPSA60.44
logP5.87
QED0.37
SAscore2.14
Similarity0.62
COc1ccc(C(=O)C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cn1
C20H21NO4
MolWeight339.15
TPSA73.33
logP3.66
QED0.46
SAscore2.32
Similarity0.62
COc1ccc(C(=O)CC(=O)c2ccc3c(c2)CCN(C(C)(C)C)C3=O)cc1
C23H25NO4
MolWeight379.18
TPSA63.68
logP4.47
QED0.58
SAscore2.36
Similarity0.59
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2N2CCOCC2)cc1
C24H29NO4
MolWeight395.21
TPSA55.84
logP4.29
QED0.54
SAscore2.27
Similarity0.58
COc1ccc(C(=O)CC(=O)c2ccc(C(=O)N(C)c3ccc(C)cc3)cc2)cc1
C25H23NO4
MolWeight401.16
TPSA63.68
logP4.16
QED0.42
SAscore1.99
Similarity0.55
COc1ccc(C(=O)CC(=O)c2ccc(C(=O)N3C=CC=CC(C)(C)C3)cc2)cc1
C25H25NO4
MolWeight403.18
TPSA63.68
logP4.09
QED0.52
SAscore2.67
Similarity0.55
COc1ccc(C(=O)CC(=O)c2ccc(C(=O)C3CCN(S(C)(=O)=O)CC3)cc2)cc1
C23H25NO6S
MolWeight443.14
TPSA97.82
logP2.82
QED0.46
SAscore2.18
Similarity0.52
COc1ccc(C(=O)C(=O)Cc2ccc(C(=O)NCC(=O)OC(C)(C)C)cc2)cc1
C23H25NO6
MolWeight411.17
TPSA98.77
logP3.16
QED0.41
SAscore2.12
Similarity0.51
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)310.39
???
Molecular Refractivity (MR)91.414
???
Volume300
???
Density1.035
???
pKa5.499
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot5
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig14
???
Flexibility0.357
???
Stereo Centers0
???
TPSA43.37
???
logS-6.041
???
logP4.448
???
Medicinal Chemistry
QED0.605
???
SAscore1.799
???
SCscore2.101
???
Fsp30.3
???
NPscore-0.448
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.471
???
MDCK Permeability3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.409%
???
VD2.702
???
BBB Penetration---
???
Fu6.209%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL0.857
???
T1/20.341
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.533
???
IGC502.098
???
LC50FM5.793
???
LC50DM8.089
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???