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CC1CCCCCCCCCCCCC(=O)C1
CC1CCCCCCCCCCCCC(=O)C1
Optimized 10
COC1CCCCCCCCCCCCC(=O)CC1
C17H32O2
MolWeight268.44
TPSA26.3
logP5.05
QED0.67
SAscore2.91
Similarity0.68
CC1CCCCCCCCCCCCC(=O)CC(=O)C1O
C18H32O3
MolWeight296.45
TPSA54.37
logP4.21
QED0.68
SAscore3.5
Similarity0.66
CC1CCCCCCCCCCCCC(O)=NCC1
C17H33NO
MolWeight267.46
TPSA32.59
logP5.66
QED0.6
SAscore3.26
Similarity0.65
CC1CCCCCCCCCCCCC(=O)NC2CC2C1
C19H35NO
MolWeight293.5
TPSA29.1
logP5.21
QED0.65
SAscore3.67
Similarity0.64
CC1CCCCCCCCCCCCC(=O)N=C1N
C16H30N2O
MolWeight266.43
TPSA55.45
logP4.2
QED0.71
SAscore3.33
Similarity0.63
CC1CCCCCCCCCCCCc2ccccc2C1
C21H34
MolWeight286.5
TPSA0.0
logP6.71
QED0.5
SAscore2.63
Similarity0.63
CC1CCCCCCCCCCCCCCCCC(=O)CN1
C20H39NO
MolWeight309.54
TPSA29.1
logP5.79
QED0.61
SAscore3.11
Similarity0.61
CC1CCCCCCC(=O)CC(C)C(=O)CCCCCC1
C19H34O2
MolWeight294.48
TPSA34.14
logP5.48
QED0.59
SAscore3.39
Similarity0.61
CC(=O)CCN[C@@H]1CCCCCCCCCCCC(=O)C1
C18H33NO2
MolWeight295.47
TPSA46.17
logP4.19
QED0.85
SAscore3.11
Similarity0.6
CC1CCCCCCCCCCCC(=O)N(CC(=O)O)C1
C17H31NO3
MolWeight297.44
TPSA57.61
logP3.84
QED0.84
SAscore2.92
Similarity0.59
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)238.41
???
Molecular Refractivity (MR)74.192
???
Volume267
???
Density0.893
???
pKa8.179
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing15
???
nHet1
???
fChar0
???
nRig16
???
Flexibility0.0
???
Stereo Centers1
???
TPSA17.07
???
logS-4.147
???
logP5.277
???
Medicinal Chemistry
QED0.561
???
SAscore2.783
???
SCscore2.855
???
Fsp30.938
???
NPscore0.504
???
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 Permeability1.992
???
MDCK Permeability6.6e-06
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.065%
???
VD7.744
???
BBB Penetration-
???
Fu8.048%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.146
???
T1/20.016
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.73
???
IGC501.649
???
LC50FM5.339
???
LC50DM9.568
???
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---
???