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CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
Optimized 10
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)CC(C)C)c(=O)oc3c2)OC1(C)C
C23H30N2O10
MolWeight494.19
TPSA179.78
logP2.02
QED0.41
SAscore4.11
Similarity0.54
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC=C2C=CC(O)=C(NC(=O)c3ccc(C)cc3C)C(=O)OC2)OC1(C)C
C26H32N2O10
MolWeight532.21
TPSA175.87
logP2.07
QED0.31
SAscore4.72
Similarity0.45
CO[C@@H]1[C@@H](O)[C@@H](Oc2ccc(O)c(NC(=O)CC(N)=O)c2C)OC1(C)C
C17H24N2O7
MolWeight368.16
TPSA140.34
logP0.34
QED0.42
SAscore3.88
Similarity0.44
C=c1oc(=O)c(NC(=O)c2ccc(C)cc2C)c(O)c1=CC=CO[C@H]1[C@H](O)[C@H](OC(N)=O)[C@@H](OC)C1(C)C
C27H32N2O9
MolWeight528.21
TPSA170.55
logP2.24
QED0.39
SAscore4.77
Similarity0.44
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(CC=C(C)C)c(=O)oc3c2)CN1C
C22H28N2O8
MolWeight448.18
TPSA144.69
logP2.4
QED0.44
SAscore4.36
Similarity0.4
CO[C@H]1C(=O)C(C)(C)O[C@H](Oc2ccc3c(O)c(CC=C(C)C)c(=O)oc3c2)[C@@H]1O
C22H26O8
MolWeight418.16
TPSA115.43
logP3.15
QED0.56
SAscore4.15
Similarity0.4
CO[C@@H]1[C@@H](O)CN(c2ccc3c(O)c(CC=C(C)C)c(=O)oc3c2C)CC1(C)C
C23H31NO5
MolWeight401.22
TPSA83.14
logP3.95
QED0.6
SAscore3.94
Similarity0.39
CO[C@@H]1[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)CO)c(=O)oc3c2)C1(C)C
C18H21NO8
MolWeight379.13
TPSA138.46
logP0.77
QED0.55
SAscore3.91
Similarity0.37
CC=CCc1ccc2cc(OC3OC(C)(C)[C@H](OC)[C@H]3O)ccc2c1O
C21H26O5
MolWeight358.18
TPSA68.15
logP4.28
QED0.8
SAscore3.82
Similarity0.36
CO[C@@H]1[C@@H](C)[C@@H](O)[C@H](Oc2ccc3c(O)c(CC=C(C)C)oc3c2)C1(C)C
C22H30O5
MolWeight374.21
TPSA72.06
logP4.85
QED0.76
SAscore4.27
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)612.63
???
Molecular Refractivity (MR)158.921
???
Volume538
???
Density1.139
???
pKa6.187
???
Check Acidbase
???
nHA11
???
nHD5
???
nRot8
???
nRing4
???
MaxRing10
???
nHet13
???
fChar0
???
nRig27
???
Flexibility0.296
???
Stereo Centers4
???
TPSA200.01
???
logS-3.708
???
logP3.627
???
Medicinal Chemistry
QED0.184
???
SAscore4.388
???
SCscore4.197
???
Fsp30.387
???
NPscore1.394
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.103
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor+
???
Pgp-substrate+++
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB96.823%
???
VD0.41
???
BBB Penetration---
???
Fu4.217%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL1.935
???
T1/20.982
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.306
???
IGC501.528
???
LC50FM5.823
???
LC50DM5.525
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???