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CC(C)[C@H]1CC[C@H](C)C[C@@H]1O
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O
Optimized 10
CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
C11H22O
MolWeight170.17
TPSA9.23
logP4.41
QED0.62
SAscore3.26
Similarity0.61
CC(CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H]1CC[C@H](O)C1
C18H34O2
MolWeight282.26
TPSA29.46
logP4.48
QED0.82
SAscore4.1
Similarity0.42
CC(CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H]1CC[C@H](O)CN1
C18H35NO2
MolWeight297.27
TPSA41.49
logP3.31
QED0.82
SAscore4.33
Similarity0.4
CC(CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)O[C@@H]1CC[C@H](C)[C@H]1O
C19H36O3
MolWeight312.27
TPSA38.69
logP4.48
QED0.8
SAscore4.36
Similarity0.39
CC(C)[C@H]1CC[C@H](C)CC1CN1CCC[C@H](C)C1OC(O)CO
C19H37NO3
MolWeight327.28
TPSA52.93
logP3.34
QED0.74
SAscore4.53
Similarity0.35
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC1C[C@H](C(=O)O)C[C@H]2[C@H](O)C[C@@H](C)CC[C@H]12
C24H42O4
MolWeight394.31
TPSA66.76
logP4.26
QED0.69
SAscore4.52
Similarity0.34
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC(C)[C@H]1CC[C@H](C)CCN1C
C21H41NO
MolWeight323.32
TPSA12.47
logP5.41
QED0.69
SAscore4.18
Similarity0.33
Cc1cccc(CC2[C@H](C(C)C)CC[C@H]2C)c1O
C17H26O
MolWeight246.2
TPSA20.23
logP5.87
QED0.83
SAscore3.45
Similarity0.32
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC1(C)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]21
C21H36O3
MolWeight336.27
TPSA35.53
logP4.37
QED0.69
SAscore4.49
Similarity0.32
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC(C)[C@@H]1CC[C@H](C)C[C@H]1OCC(C)[C@H]1C[C@H]1O
C26H48O3
MolWeight408.36
TPSA38.69
logP5.79
QED0.51
SAscore4.82
Similarity0.32
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)156.27
???
Molecular Refractivity (MR)47.35
???
Volume174
???
Density0.898
???
pKa8.975
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot1
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.167
???
Stereo Centers3
???
TPSA20.23
???
logS-2.629
???
logP2.44
???
Medicinal Chemistry
QED0.618
???
SAscore3.353
???
SCscore1.306
???
Fsp31.0
???
NPscore1.864
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.408
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB55.445%
???
VD2.467
???
BBB Penetration--
???
Fu52.911%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.306
???
T1/20.773
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion-
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.962
???
IGC500.196
???
LC50FM3.723
???
LC50DM9.744
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???