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CCCCC
CCCCC
Optimized 10
CCCCCCCCCCCC
C12H26
MolWeight170.2
TPSA0.0
logP6.28
QED0.43
SAscore1.17
Similarity0.34
CCCCCCCCCCCC1CCCOC1C
C17H34O
MolWeight254.26
TPSA9.23
logP6.88
QED0.45
SAscore2.92
Similarity0.16
CCCCCCCCCCCCCCCC1CCCC(=O)N1CCC
C23H45NO
MolWeight351.35
TPSA20.31
logP8.14
QED0.27
SAscore2.64
Similarity0.15
CCCCCCCCCCCCC1CCOCOC1
C17H34O2
MolWeight270.26
TPSA18.46
logP6.68
QED0.47
SAscore2.69
Similarity0.13
CCCCCCCCCCCCCCCOC1CCN1
C18H37NO
MolWeight283.29
TPSA21.26
logP7.04
QED0.41
SAscore2.71
Similarity0.13
CCCCCCCCCCCCCCCOC1[CH]CCC1
C20H39O
MolWeight295.3
TPSA9.23
logP8.42
QED0.3
SAscore2.94
Similarity0.12
[CH]C1(C)CCCCCC1CCCCCCCCCCCCCCCCCCCC
C29H56
MolWeight404.44
TPSA0.0
logP9.82
QED0.15
SAscore3.3
Similarity0.1
CCCCCCCCCCCCCCCCCCCCc1cnoc1
C23H43NO
MolWeight349.33
TPSA26.03
logP9.85
QED0.23
SAscore2.29
Similarity0.1
CCCCCCCCCCCCCCCCCCCCCCC1CB(O)CC(=O)N1C
C27H54BNO2
MolWeight435.42
TPSA40.54
logP8.25
QED0.15
SAscore3.36
Similarity0.1
CCCCCCCCCCCCCCCCCCCC1CNC(=O)[C@@H]1C[O-]
C24H46NO2-
MolWeight380.35
TPSA52.16
logP6.09
QED0.29
SAscore3.45
Similarity0.1
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)72.15
???
Molecular Refractivity (MR)25.199
???
Volume96
???
Density0.752
???
pKa9.337
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing0
???
MaxRing0
???
nHet0
???
fChar0
???
nRig0
???
Flexibility???
???
Stereo Centers0
???
TPSA0.0
???
logS-3.299
???
logP2.197
???
Medicinal Chemistry
QED0.469
???
SAscore1.7
???
SCscore1.304
???
Fsp31.0
???
NPscore0.097
???
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 Permeability1.595
???
MDCK Permeability-3.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB44.770%
???
VD1.442
???
BBB Penetration+++
???
Fu43.284%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.724
???
T1/20.348
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.393
???
IGC50-0.086
???
LC50FM3.134
???
LC50DM9.419
???
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---
???