BackBack |Pangu Molecule Optimizer
CC1C(=O)C[C@@H]2C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
CC1C(=O)C[C@@H]2C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
Optimized 10
COc1ccc(=O)c(C(=O)OCCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
C23H26O11
MolWeight478.45
TPSA172.21
logP-0.66
QED0.3
SAscore3.77
Similarity0.55
CC1C(=O)C=C(C(=O)OCCc2ccc(O)cc2)C2O[C@H](C(=O)O[C@H]3CC(=O)C(CO)=C3O)[C@H]12
C24H24O10
MolWeight472.45
TPSA156.66
logP0.7
QED0.48
SAscore4.66
Similarity0.44
CC(=O)CCC[C@@H]1C(C(O)=NCCc2ccccc2)=CO[C@@H]1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
C24H33NO8
MolWeight463.53
TPSA149.04
logP0.69
QED0.25
SAscore4.56
Similarity0.37
COC1=CC(C(=O)OCCc2ccc(O)cc2)=NO[C@@H]2CC(=O)C(CC[C@H](O)C(=O)O)[C@H]12
C22H25NO9
MolWeight447.44
TPSA151.95
logP1.19
QED0.47
SAscore4.38
Similarity0.37
Cc1cc(NOC2O[C@H](CO)[C@@H](O)C(C)(C)C2O)cc(C(=O)NCCc2ccc(O)cc2)c1
C24H32N2O7
MolWeight460.53
TPSA140.51
logP1.48
QED0.33
SAscore3.93
Similarity0.35
CC1OC=C(C(O)=NCCc2ccc(O)cc2)O[C@@H]1OC(=O)C1(C)CC(=O)SC1O
C20H23NO8S
MolWeight437.47
TPSA134.88
logP2.02
QED0.35
SAscore4.75
Similarity0.34
CC1C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(Br)=NOC(C(=O)O)=C21
C15H16BrNO10
MolWeight450.19
TPSA175.34
logP-1.65
QED0.33
SAscore4.95
Similarity0.34
COc1ccc(C(=O)CCC2=NO[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3C)CCOCCN2)cc1
C23H34N2O9
MolWeight482.53
TPSA148.3
logP0.42
QED0.38
SAscore4.84
Similarity0.33
Cc1ccccc1CC[C@@H]1COC=C[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1C(=O)c1cccnc1
C26H31NO7
MolWeight469.53
TPSA118.34
logP1.81
QED0.5
SAscore4.52
Similarity0.32
C=C1C=C(O)CC[C@@H]1C(=O)O[C@H]1CC(=O)O[C@H](CC(=O)NCc2ccc(O)cc2)[C@H]1CO
C23H27NO8
MolWeight445.47
TPSA142.39
logP1.64
QED0.46
SAscore4.36
Similarity0.3
Total 292039 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)494.49
???
Molecular Refractivity (MR)116.346
???
Volume426
???
Density1.161
???
pKa5.867
???
Check Acidbase
???
nHA11
???
nHD5
???
nRot7
???
nRing4
???
MaxRing9
???
nHet11
???
fChar0
???
nRig24
???
Flexibility0.292
???
Stereo Centers9
???
TPSA172.21
???
logS-1.659
???
logP-0.624
???
Medicinal Chemistry
QED0.306
???
SAscore4.589
???
SCscore1.751
???
Fsp30.583
???
NPscore2.078
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.139
???
MDCK Permeability-5.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA-
???
F20%++
???
F30%---
???
Distribution
PPB60.996%
???
VD0.742
???
BBB Penetration---
???
Fu10.270%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL1.072
???
T1/20.88
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+++
???
AMES Toxicity--
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.047
???
IGC501.389
???
LC50FM4.842
???
LC50DM6.356
???
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 Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???