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CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
Optimized 10
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CCC1CCCCC1
C15H31NO2
MolWeight257.24
TPSA66.48
logP2.84
QED0.66
SAscore3.4
Similarity0.79
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1CC1CCCCCC1
C22H43NO2
MolWeight353.33
TPSA66.48
logP4.87
QED0.56
SAscore3.95
Similarity0.61
CC(C)C[C@H](O)[C@H](O)[C@@H](N)[C@H](CC1CCCCC1)N1CCCCC1
C20H40N2O2
MolWeight340.31
TPSA69.72
logP3.51
QED0.64
SAscore3.76
Similarity0.59
CC(C)C[C@H](O)[C@H](O)[C@@H](N)[C@H](CC1CCCCC1)c1ccc(Cl)cc1
C21H34ClNO2
MolWeight367.23
TPSA66.48
logP4.41
QED0.63
SAscore3.63
Similarity0.58
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1NC(=O)CC1CC1
C19H36N2O3
MolWeight340.27
TPSA95.58
logP2.22
QED0.52
SAscore3.91
Similarity0.56
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CC2CCC1CC2
C16H31NO2
MolWeight269.24
TPSA66.48
logP2.74
QED0.69
SAscore4.6
Similarity0.56
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCC2CCC1(C)C2
C17H33NO2
MolWeight283.25
TPSA66.48
logP2.83
QED0.7
SAscore5.14
Similarity0.54
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CCCC1CCCC(C[C@H](O)C2CCCC2)CC1
C24H47NO3
MolWeight397.36
TPSA86.71
logP4.12
QED0.39
SAscore4.05
Similarity0.53
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCC(c2ccccc2)C1
C20H33NO2
MolWeight319.25
TPSA66.48
logP3.65
QED0.72
SAscore3.58
Similarity0.53
CC(C)C[C@H](O)[C@H](O)[C@H](N)[C@@H](O)C1CCCCC1CC(C)CC1CCCC1
C23H45NO3
MolWeight383.34
TPSA86.71
logP4.75
QED0.46
SAscore4.47
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)243.39
???
Molecular Refractivity (MR)70.636
???
Volume260
???
Density0.936
???
pKa8.746
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot6
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig6
???
Flexibility1.0
???
Stereo Centers3
???
TPSA66.48
???
logS-2.844
???
logP2.052
???
Medicinal Chemistry
QED0.669
???
SAscore3.324
???
SCscore3.314
???
Fsp31.0
???
NPscore0.996
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.241
???
MDCK Permeability-6.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB66.926%
???
VD1.642
???
BBB Penetration--
???
Fu68.377%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.291
???
T1/20.385
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.881
???
IGC500.964
???
LC50FM4.652
???
LC50DM10.658
???
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---
???