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CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O
Optimized 10
CO[C@@H]1[C@@H](O[C@@H]2CC[C@@H](C)[C@@H](O)OC(C)(C)C2)[C@@H](CC=O)C[C@@H](C)OC(=O)C[C@H]1O
C22H38O8
MolWeight430.26
TPSA111.52
logP2.23
QED0.5
SAscore5.36
Similarity0.37
CO[C@@H]1[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](C)CC2=CC=C(N(C)C)C[C@H]21
C21H35NO5
MolWeight381.25
TPSA71.39
logP1.68
QED0.78
SAscore5.09
Similarity0.3
CO[C@H]1[C@H](CNS(C)(=O)=O)CC(=O)O[C@H](C)[C@@H]1O[C@H]1CC[C@H](N(C)C)[C@@H](O)C[C@H]1C
C20H38N2O7S
MolWeight450.24
TPSA114.4
logP0.6
QED0.42
SAscore4.84
Similarity0.29
CO[C@H]1CN(C)c2cccc(c2)C[C@H](CC=O)[C@@H]1O[C@H]1C[C@H](N(C)C)[C@@H](O)[C@H](C)O[C@@H]1OC
C25H40N2O6
MolWeight464.29
TPSA80.7
logP1.84
QED0.61
SAscore6.08
Similarity0.28
CO[C@@H]1[C@@H](O[C@H]2C[C@@H](C)O[C@H](N(C)C)[C@@H]2C=O)/C=C/C=CC[C@@H](C)C1(C)C
C22H37NO4
MolWeight379.27
TPSA48.0
logP3.06
QED0.68
SAscore5.57
Similarity0.27
CO[C@H]1OC(=O)C[C@H](O)[C@@H]1O[C@@H]1C[C@@H](C)OC(N(C)C)C[C@H]1C
C16H29NO6
MolWeight331.2
TPSA77.46
logP0.47
QED0.76
SAscore4.88
Similarity0.26
CO[C@H]1c2cc(CC=O)ccc2O[C@H](C)[C@@H]1O[C@@H]1CC[C@@H](C)[C@H](N(C)C)C[C@H]1O
C23H35NO5
MolWeight405.25
TPSA68.23
logP2.46
QED0.58
SAscore4.65
Similarity0.25
CO[C@H]1[C@H](C)OC(=O)C[C@H](O)[C@@H]1O[C@H]1CC[C@H](C)N(C(C)C)C[C@H]1C
C19H35NO5
MolWeight357.25
TPSA68.23
logP1.85
QED0.78
SAscore4.51
Similarity0.25
CO[C@H]1c2cc(C)ccc2O[C@@H](C)C[C@H](CC=O)[C@@H]1O[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C
C27H41NO6
MolWeight475.29
TPSA74.3
logP4.87
QED0.55
SAscore4.39
Similarity0.23
CO[C@H]1Oc2cc(N(C)C)ccc2[C@H](C)[C@@H]1O[C@H]1CC[C@H](C)[C@@H](CC(=O)OC(C)C)O1
C24H37NO6
MolWeight435.26
TPSA66.46
logP3.82
QED0.6
SAscore4.45
Similarity0.23
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)843.06
???
Molecular Refractivity (MR)216.886
???
Volume797
???
Density1.058
???
pKa7.672
???
Check Acidbase
???
nHA16
???
nHD4
???
nRot11
???
nRing4
???
MaxRing16
???
nHet16
???
fChar0
???
nRig36
???
Flexibility0.306
???
Stereo Centers19
???
TPSA195.38
???
logS-4.53
???
logP2.325
???
Medicinal Chemistry
QED0.175
???
SAscore6.709
???
SCscore3.942
???
Fsp30.86
???
NPscore1.884
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.35
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%+
???
F30%-
???
Distribution
PPB56.699%
???
VD0.622
???
BBB Penetration---
???
Fu15.990%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL3.412
???
T1/20.0
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.018
???
IGC501.565
???
LC50FM5.627
???
LC50DM3.365
???
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 Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???