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O=C1CCCCCCCCCCCO1
O=C1CCCCCCCCCCCO1
Optimized 10
O=C1CCCCCCCCCCCOC(=O)CCC1
C16H28O3
MolWeight268.4
TPSA43.37
logP4.18
QED0.62
SAscore2.62
Similarity0.75
O=C1CCCCCCCCNCCCCO1
C13H25NO2
MolWeight227.35
TPSA38.33
logP2.64
QED0.65
SAscore2.65
Similarity0.73
CC1CCCCCCCCCCC(=O)OCC[S@@]1=O
C15H28O3S
MolWeight288.45
TPSA43.37
logP3.58
QED0.64
SAscore3.96
Similarity0.64
C=CCN1CCCCCCCCCCCC(=O)O1
C15H27NO2
MolWeight253.39
TPSA29.54
logP3.85
QED0.7
SAscore3.1
Similarity0.6
O=C(O)CC1CCCCCCCCCCCC(=O)O1
C15H26O4
MolWeight270.37
TPSA63.6
logP3.68
QED0.78
SAscore2.97
Similarity0.58
CC1CCCCCCCCCCCCCCC(=O)O1
C17H32O2
MolWeight268.44
TPSA26.3
logP5.39
QED0.55
SAscore2.85
Similarity0.57
O=C1CCCCCCCCCCCC2OCCN12
C15H27NO2
MolWeight253.39
TPSA29.54
logP3.48
QED0.66
SAscore3.14
Similarity0.57
CC1(C)N=C(O)CCCCCCCCCCCC(=O)O1
C16H29NO3
MolWeight283.41
TPSA58.89
logP4.53
QED0.66
SAscore3.19
Similarity0.56
O=C1CCCCCCCCCCCS(=O)(=O)C1
C13H24O3S
MolWeight260.4
TPSA51.21
logP2.88
QED0.67
SAscore2.86
Similarity0.56
O=C1CCCCCCCCCCC1N1CCO1
C14H25NO2
MolWeight239.36
TPSA29.54
logP3.09
QED0.7
SAscore3.36
Similarity0.55
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)198.31
???
Molecular Refractivity (MR)57.129
???
Volume212
???
Density0.935
???
pKa8.779
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot0
???
nRing1
???
MaxRing13
???
nHet2
???
fChar0
???
nRig14
???
Flexibility0.0
???
Stereo Centers0
???
TPSA26.3
???
logS-2.905
???
logP3.444
???
Medicinal Chemistry
QED0.557
???
SAscore2.359
???
SCscore1.701
???
Fsp30.917
???
NPscore0.579
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.743
???
MDCK Permeability-9.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB72.420%
???
VD5.552
???
BBB Penetration-
???
Fu35.353%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.875
???
T1/20.004
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.365
???
IGC500.912
???
LC50FM4.532
???
LC50DM9.507
???
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---
???