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CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Optimized 10
CC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
C18H30O
MolWeight262.23
TPSA17.07
logP6.63
QED0.48
SAscore2.75
Similarity0.78
CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCn1nccc1C
C28H44N2O
MolWeight424.35
TPSA34.89
logP8.31
QED0.27
SAscore3.17
Similarity0.68
CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCNS(=O)(=O)CC(C)=O
C22H37NO4S
MolWeight411.24
TPSA80.31
logP4.7
QED0.4
SAscore3.14
Similarity0.65
CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCc1ccc(C)cc1
C26H38O
MolWeight366.29
TPSA17.07
logP8.39
QED0.35
SAscore2.63
Similarity0.61
CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCc1ccccc1C
C26H38O
MolWeight366.29
TPSA17.07
logP8.32
QED0.35
SAscore2.69
Similarity0.61
CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C1CC1
C20H32O
MolWeight288.25
TPSA17.07
logP7.1
QED0.44
SAscore2.93
Similarity0.61
CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCn1nncc1C(N)=O
C22H34N4O2
MolWeight386.27
TPSA90.87
logP4.07
QED0.5
SAscore3.24
Similarity0.6
CC(=O)CC/C=C(\C)CC/C=C(\C)CCS(=O)(=O)NCCc1ccccc1C
C23H35NO3S
MolWeight405.23
TPSA63.24
logP4.92
QED0.48
SAscore2.73
Similarity0.41
CC(=O)CC/C=C(\C)CC/C=C(\C)CCS(=O)(=O)NCCc1ccccc1
C22H33NO3S
MolWeight391.22
TPSA63.24
logP4.56
QED0.5
SAscore2.63
Similarity0.4
CC(=O)CC/C=C(\C)CC/C=C(\C)C1C[C@@H](O)CCN1CCS(=O)(=O)CCC(C)=O
C23H39NO5S
MolWeight441.25
TPSA91.75
logP2.71
QED0.44
SAscore3.96
Similarity0.38
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)330.29
???
Molecular Refractivity (MR)108.32
???
Volume401.97
???
Density0.82
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot12
???
nRing0
???
MaxRing0
???
nHet1
???
fChar0
???
nRig5
???
Flexibility2.4
???
Stereo Centers0
???
TPSA17.07
???
logS-6.454
???
logP8.177
???
Medicinal Chemistry
QED0.34
???
SAscore2.84
???
SCscore1.861
???
Fsp30.61
???
NPscore1.23
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.293
???
MDCK Permeability0.0
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB97.996%
???
VD13.387
???
BBB Penetration---
???
Fu12.819%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL16.743
???
T1/20.088
???
Toxicity
hERG Blockers--
???
H-HT+++
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+++
???
Carcinogencity--
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.887
???
IGC502.373
???
LC50FM5.472
???
LC50DM5.589
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???