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CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
Optimized 10
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C(=O)O
C27H34O10
MolWeight518.22
TPSA153.5
logP3.03
QED0.48
SAscore4.81
Similarity0.82
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[CH][C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]2C1O
C24H31O8
MolWeight447.2
TPSA116.2
logP3.06
QED0.62
SAscore4.83
Similarity0.64
CCOC(=O)O[C](CC[C@@H]1C[C@@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@@]12C)C(=O)COC(=O)CC
C25H33O8
MolWeight461.22
TPSA116.2
logP3.22
QED0.52
SAscore4.66
Similarity0.6
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[CH][C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]21
C23H29O7
MolWeight417.19
TPSA95.97
logP3.09
QED0.61
SAscore4.66
Similarity0.6
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[CH][C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]21
C23H29O7
MolWeight417.19
TPSA95.97
logP3.3
QED0.61
SAscore4.66
Similarity0.6
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[CH]CCC3=CC(=O)C=C[C@]321
C21H25O7
MolWeight389.16
TPSA95.97
logP2.04
QED0.64
SAscore4.93
Similarity0.58
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[CH][C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]2C1=O
C24H29O8
MolWeight445.19
TPSA113.04
logP2.82
QED0.45
SAscore4.72
Similarity0.57
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC(=O)N3C[C@@]21C
C19H27NO7
MolWeight381.18
TPSA99.21
logP1.99
QED0.65
SAscore4.22
Similarity0.56
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[CH][C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]2c2ccccc21
C29H33O7
MolWeight493.22
TPSA95.97
logP4.77
QED0.51
SAscore4.63
Similarity0.52
CCOC(=O)O[C](CC[C@@H]1OC(=O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@@]12C)C(=O)COC(=O)CC
C24H29O9
MolWeight461.18
TPSA122.27
logP2.65
QED0.38
SAscore4.6
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)488.58
???
Molecular Refractivity (MR)125.101
???
Volume445
???
Density1.098
???
pKa6.024
???
Check Acidbase
???
nHA8
???
nHD1
???
nRot6
???
nRing4
???
MaxRing17
???
nHet8
???
fChar0
???
nRig24
???
Flexibility0.25
???
Stereo Centers7
???
TPSA116.2
???
logS-5.007
???
logP3.699
???
Medicinal Chemistry
QED0.563
???
SAscore4.56
???
SCscore3.736
???
Fsp30.704
???
NPscore1.746
???
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 Permeability1.039
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.812%
???
VD1.256
???
BBB Penetration+++
???
Fu6.065%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL1.872
???
T1/20.821
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.158
???
IGC501.514
???
LC50FM6.729
???
LC50DM7.248
???
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---
???