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CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
Optimized 10
CCOC(=O)C[C@@]1(C)C(C)[C@@H](C)O[C@](C)(CO)[C@@H](CCC=C(C)C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC
C34H60O15
MolWeight708.84
TPSA223.29
logP-0.22
QED0.09
SAscore5.71
Similarity0.36
CC(C)=CCC[C@]1(C)OCCN1Cc1ccccc1CC(C)C[C@H](Cc1ccccc1)OC1OC(CO)C(O)C(O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C41H61NO12
MolWeight759.93
TPSA191.0
logP1.8
QED0.12
SAscore5.41
Similarity0.29
CCOC(=O)OC(C)(C)[C@@H]1CCC=C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCC(C)=CCC[C@@H]1CCC=C[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H]1O
C35H56O13
MolWeight684.82
TPSA182.83
logP2.66
QED0.13
SAscore5.72
Similarity0.28
C[C@H](N)C(=O)OC(C)(C)[C@H](O[C@H]1CC[C@H](N(CCO)[C@H]2CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OO)C2(C)C)[C@@H](O)[C@@H]1O)C(C)(C)C
C32H60N2O13
MolWeight680.83
TPSA234.09
logP-0.49
QED0.07
SAscore5.86
Similarity0.28
CCC(C)(CCC(O)CC[C@H](O)[C@H](O[C@@H]1OC(CO)C(O)C1O)C(C)(CO)CO)C(O)(O)CC1CC(CO)C(O)C(O)C(O)C1(C)C
C32H62O15
MolWeight686.83
TPSA281.45
logP-2.69
QED0.05
SAscore5.92
Similarity0.25
CC(C)(CCC(C)(C)[C@H]1CC[C@H]2[C@@H]1CCN2[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC1(c2ccccc2)CC1
C36H55NO10
MolWeight661.83
TPSA180.38
logP1.22
QED0.18
SAscore5.56
Similarity0.24
CC(O)=N[C@@](C)(CC[C@]1(C)[C]C2(CCC2)CC[C@H]1CC1CCC1)C(O)(O)O[C@H]1[CH][C@@H](O[C@@H]2C[C@@](O)(CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O1
C34H56NO12
MolWeight670.82
TPSA222.12
logP0.9
QED0.08
SAscore6.9
Similarity0.24
COC1(C)C=C([C@@H]2OC(C)(C)CC[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OO)C(=O)N(CCCN(C(=O)C=CC=C(C)C)C2CC2)C(O)=NC1
C34H53N3O12
MolWeight695.81
TPSA200.28
logP1.62
QED0.08
SAscore5.69
Similarity0.23
[CH]CC(C)=CC=CS(=O)(=O)N(C(C1OCC[C@H](C)[C@@H](O)[C@@H]1O)C(C)(C)C)[C@@H](C)C(=O)OC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C29H49NO12S
MolWeight635.77
TPSA203.52
logP-0.48
QED0.13
SAscore5.71
Similarity0.22
Cc1cc(OC(C)(C)C)ccc1S(=O)(=O)NC[C@@](C)(O)[C@@H](C)O[C@@H](C)NC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1C[C@H](O)C(C)(C)[C@@H]1O
C33H56N2O14S
MolWeight736.88
TPSA242.8
logP-0.57
QED0.1
SAscore5.45
Similarity0.21
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1109.31
???
Molecular Refractivity (MR)266.217
???
Volume998
???
Density1.112
???
pKa6.68
???
Check Acidbase
???
nHA23
???
nHD15
???
nRot16
???
nRing8
???
MaxRing17
???
nHet23
???
fChar0
???
nRig45
???
Flexibility0.356
???
Stereo Centers30
???
TPSA377.29
???
logS-3.028
???
logP-2.203
???
Medicinal Chemistry
QED0.058
???
SAscore6.872
???
SCscore2.309
???
Fsp30.963
???
NPscore1.987
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.558
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB95.579%
???
VD0.745
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL3.102
???
T1/20.002
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.281
???
IGC501.703
???
LC50FM5.046
???
LC50DM2.512
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???