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O=C1CCCCCCCCCCCCCC1
O=C1CCCCCCCCCCCCCC1
Optimized 10
O=C1CCCCCCCCCCCCCCC1=CO
C17H30O2
MolWeight266.42
TPSA37.3
logP5.47
QED0.47
SAscore2.65
Similarity0.73
COC1CCCCCCCCCCCCCC(=O)CCCC1
C20H38O2
MolWeight310.52
TPSA26.3
logP6.22
QED0.57
SAscore2.91
Similarity0.71
O=C1CCCCCCCCCCCCC(O)=NCC1
C16H29NO2
MolWeight267.41
TPSA49.66
logP4.6
QED0.7
SAscore2.94
Similarity0.7
C[C@@H]1CCCCCCCCCCCCCCCC(=O)C1
C19H36O
MolWeight280.5
TPSA17.07
logP6.45
QED0.5
SAscore2.8
Similarity0.69
NC1CCCCCCCCCCCCCC(=O)CS1
C16H31NOS
MolWeight285.5
TPSA43.09
logP4.66
QED0.7
SAscore3.48
Similarity0.67
CC1(C)CCCCCCCCCCCCCCC(=O)N1
C18H35NO
MolWeight281.48
TPSA29.1
logP5.36
QED0.64
SAscore2.63
Similarity0.65
CCCN1C(=O)CCCCCCCCCCCCCC1=O
C18H33NO2
MolWeight295.47
TPSA37.38
logP4.84
QED0.68
SAscore2.38
Similarity0.6
O=C1CCCN1C1CCCCCCCCCCCCC1
C18H33NO
MolWeight279.47
TPSA20.31
logP5.06
QED0.66
SAscore2.37
Similarity0.58
COC(=O)C1CCCCCCCCCCCCCC1=O
C17H30O3
MolWeight282.42
TPSA43.37
logP4.43
QED0.53
SAscore2.9
Similarity0.58
O=C(O)C1CCCCCCCCCCCCCCC1
C17H32O2
MolWeight268.44
TPSA37.3
logP5.55
QED0.68
SAscore2.02
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)224.39
???
Molecular Refractivity (MR)69.645
???
Volume251
???
Density0.894
???
pKa7.562
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing15
???
nHet1
???
fChar0
???
nRig16
???
Flexibility0.0
???
Stereo Centers0
???
TPSA17.07
???
logS-4.377
???
logP5.031
???
Medicinal Chemistry
QED0.564
???
SAscore1.973
???
SCscore1.281
???
Fsp30.933
???
NPscore0.245
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.861
???
MDCK Permeability5.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.675%
???
VD8.548
???
BBB Penetration--
???
Fu15.160%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.981
???
T1/20.009
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.851
???
IGC501.674
???
LC50FM5.263
???
LC50DM9.479
???
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---
???