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C[F:1].O=C1CCC[CH2:1]C1
C[F:1].O=C1CCC[CH2:1]C1
Optimized 10
O=C1CCCCCC1
C7H12O
MolWeight112.17
TPSA17.07
logP1.91
QED0.44
SAscore1.94
Similarity0.77
CC1CCCCCC(=O)CCCC1
C12H22O
MolWeight182.31
TPSA17.07
logP3.72
QED0.56
SAscore2.79
Similarity0.54
CCCC(O)OC1CCCCC(=O)CC1
C12H22O3
MolWeight214.3
TPSA46.53
logP2.41
QED0.73
SAscore3.37
Similarity0.35
O=C1CCCCC(OC2CCCCC2)CCC1
C15H26O2
MolWeight238.37
TPSA26.3
logP4.02
QED0.73
SAscore3.15
Similarity0.35
O=C1CCC2(CCCC2)CC1
C10H16O
MolWeight152.24
TPSA17.07
logP2.69
QED0.52
SAscore2.94
Similarity0.34
CC(C1CCCCC1)N1CCCC(=O)C1
C13H23NO
MolWeight209.33
TPSA20.31
logP2.62
QED0.7
SAscore2.93
Similarity0.32
CC1CCCCC12CCCCC2=O
C12H20O
MolWeight180.29
TPSA17.07
logP3.33
QED0.56
SAscore3.7
Similarity0.3
O=C1CCCC1OC1=CCCCC1
C11H16O2
MolWeight180.25
TPSA26.3
logP2.58
QED0.65
SAscore3.39
Similarity0.3
O=C1CCC(=O)N(C2CCCCC2)C(=O)C1
C12H17NO3
MolWeight223.27
TPSA54.45
logP1.43
QED0.5
SAscore2.4
Similarity0.28
CCC(O)(F)C1CCCCC1
C9H17FO
MolWeight160.23
TPSA20.23
logP2.63
QED0.66
SAscore3.13
Similarity0.26
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)132.18
???
Molecular Refractivity (MR)35.124
???
Volume105
???
Density1.259
???
pKa9.052
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig7
???
Flexibility0.0
???
Stereo Centers0
???
TPSA17.07
???
logS-1.418
???
logP2.105
???
Medicinal Chemistry
QED0.493
???
SAscore2.279
???
SCscore1.878
???
Fsp30.857
???
NPscore0.248
???
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 Permeability1.425
???
MDCK Permeability-3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB41.339%
???
VD1.428
???
BBB Penetration++
???
Fu78.609%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.052
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.409
???
IGC50-0.687
???
LC50FM3.219
???
LC50DM9.523
???
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---
???