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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Optimized 10
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1c1ccc(O)s1
C10H14O6S
MolWeight262.28
TPSA110.38
logP-1.03
QED0.47
SAscore4.51
Similarity0.51
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1c1ccccc1
C12H16O5
MolWeight240.26
TPSA90.15
logP-0.8
QED0.54
SAscore3.57
Similarity0.47
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1Nc1ccc(O)cc1
C12H17NO6
MolWeight271.27
TPSA122.41
logP-1.4
QED0.37
SAscore3.69
Similarity0.46
C[C@@H]1CCN[C@@H]1COOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
C12H23NO7
MolWeight293.32
TPSA120.64
logP-2.27
QED0.22
SAscore4.65
Similarity0.43
OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(F)cc1
C12H15FO6
MolWeight274.24
TPSA99.38
logP-1.0
QED0.56
SAscore3.5
Similarity0.43
C=C(O)C=CCO[C@@H]1C(O)C(O)O[C@@H]1CO
C10H16O6
MolWeight232.23
TPSA99.38
logP-0.93
QED0.36
SAscore4.31
Similarity0.4
Cc1c(O)ccc(O)c1[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
C12H16O6
MolWeight256.25
TPSA110.38
logP-0.44
QED0.46
SAscore3.66
Similarity0.39
CC(C)(O)c1ccc(O)cc1CC1O[C@H](O)[C@H](O)[C@H]1O
C14H20O6
MolWeight284.31
TPSA110.38
logP-0.4
QED0.52
SAscore3.84
Similarity0.38
CC1(C)C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)O1
C8H16O5
MolWeight192.21
TPSA90.15
logP-1.41
QED0.38
SAscore4.03
Similarity0.36
CN=C(O)[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1c1ccc(C)o1
C13H19NO6
MolWeight285.3
TPSA115.65
logP-0.26
QED0.45
SAscore4.4
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)180.16
???
Molecular Refractivity (MR)35.986
???
Volume150
???
Density1.201
???
pKa7.908
???
Check Acidbase
???
nHA6
???
nHD5
???
nRot1
???
nRing1
???
MaxRing6
???
nHet6
???
fChar0
???
nRig6
???
Flexibility0.167
???
Stereo Centers5
???
TPSA110.38
???
logS0.363
???
logP-3.221
???
Medicinal Chemistry
QED0.29
???
SAscore3.595
???
SCscore1.115
???
Fsp31.0
???
NPscore2.627
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.493
???
MDCK Permeability-5.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%+++
???
F30%+++
???
Distribution
PPB8.533%
???
VD1.694
???
BBB Penetration--
???
Fu98.568%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.931
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors-0.096
???
IGC50-1.315
???
LC50FM2.49
???
LC50DM8.36
???
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---
???