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CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
Optimized 10
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21c1ccc(C)cc1
C32H40O7
MolWeight536.28
TPSA106.97
logP4.62
QED0.53
SAscore4.66
Similarity0.74
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[CH][C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21
C22H29O6
MolWeight389.2
TPSA86.74
logP2.4
QED0.67
SAscore4.65
Similarity0.58
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[CH]CCC3=CC(=O)CC[C@]3(C)[C@H]21
C22H29O6
MolWeight389.2
TPSA86.74
logP2.37
QED0.67
SAscore4.67
Similarity0.56
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCc4cc(C)ccc4[C@H]3CC[C@@]21C
C26H34O5
MolWeight426.24
TPSA69.67
logP4.77
QED0.64
SAscore3.96
Similarity0.54
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC(=O)N3C[C@@]21C
C18H25NO6
MolWeight351.17
TPSA89.98
logP1.35
QED0.69
SAscore4.21
Similarity0.53
CCC(=O)O[C](CC[C@@H]1CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@@]12C)C(=O)COC(C)=O
C24H33O6
MolWeight417.23
TPSA86.74
logP3.38
QED0.55
SAscore4.36
Similarity0.53
CCC(=O)O[C@]1(C(=O)c2cccs2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
C27H34O4S
MolWeight454.22
TPSA60.44
logP5.36
QED0.4
SAscore4.37
Similarity0.53
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)C(=O)O1
C27H34O8
MolWeight486.23
TPSA113.04
logP3.35
QED0.54
SAscore4.69
Similarity0.51
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2C=C(C)CC[C@@]21C
C18H26O5
MolWeight322.18
TPSA69.67
logP3.06
QED0.57
SAscore4.01
Similarity0.5
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[CH][CH]C2CC3=CC(=O)CC[C@]3(C)[C@H]21
C22H28O6
MolWeight388.19
TPSA86.74
logP2.64
QED0.67
SAscore4.85
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)460.57
???
Molecular Refractivity (MR)118.854
???
Volume427
???
Density1.079
???
pKa5.916
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot5
???
nRing4
???
MaxRing17
???
nHet7
???
fChar0
???
nRig24
???
Flexibility0.208
???
Stereo Centers7
???
TPSA106.97
???
logS-4.563
???
logP3.313
???
Medicinal Chemistry
QED0.627
???
SAscore4.47
???
SCscore3.668
???
Fsp30.769
???
NPscore1.945
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.085
???
MDCK Permeability-8.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.580%
???
VD1.123
???
BBB Penetration+++
???
Fu2.921%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL1.849
???
T1/20.527
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.029
???
IGC501.26
???
LC50FM6.587
???
LC50DM7.307
???
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 Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???