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C=CC/C=C/CO
C=CC/C=C/CO
Optimized 10
C=CC/C=C/COC=CC/C=C/CO
C12H18O2
MolWeight194.13
TPSA29.46
logP2.56
QED0.37
SAscore3.64
Similarity0.47
C=CC/C=C/COC=CC[C@H]1CC1(C)O
C13H20O2
MolWeight208.15
TPSA29.46
logP3.49
QED0.4
SAscore4.42
Similarity0.33
C=CC/C=C/COC=CC/C=C/COC1=CCN=C1
C16H21NO2
MolWeight259.16
TPSA30.82
logP3.38
QED0.34
SAscore4.1
Similarity0.23
C=CC/C=C/COC=CC/C=C/COC=CC/C=C1/COCC1O
C20H28O4
MolWeight332.2
TPSA47.92
logP3.2
QED0.34
SAscore4.7
Similarity0.2
C=CC/C=C/COC=CC/C=C/C[C@H]1C(O)=NCC1(CC=C)C(=O)O
C20H27NO4
MolWeight345.19
TPSA79.12
logP3.92
QED0.32
SAscore4.83
Similarity0.2
C=CC/C=C/COC=CC/C=C/COCCCC1N=C(O)C=CO1
C19H27NO4
MolWeight333.19
TPSA60.28
logP3.35
QED0.31
SAscore4.61
Similarity0.2
C=CC/C=C/COC=CC/C=C/COC=CCC1=CCSC1
C19H26O2S
MolWeight318.17
TPSA18.46
logP4.96
QED0.28
SAscore4.25
Similarity0.2
C=CC/C=C/COC=CC/C=C/COC=CC1C=CCOC1
C19H26O3
MolWeight302.19
TPSA27.69
logP3.96
QED0.32
SAscore4.69
Similarity0.2
C=CC/C=C/COC=CC/C=C/COC=CC/C=C/C1CNC(=O)CN1
C21H30N2O3
MolWeight358.23
TPSA59.59
logP3.09
QED0.3
SAscore4.67
Similarity0.17
C=CC/C=C/COC=CC/C=C/COC=CC/C=C/COC1CCSC1
C22H32O3S
MolWeight376.21
TPSA27.69
logP5.39
QED0.21
SAscore4.47
Similarity0.17
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)98.14
???
Molecular Refractivity (MR)31.04
???
Volume109
???
Density0.9
???
pKa9.969
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot3
???
nRing0
???
MaxRing0
???
nHet1
???
fChar0
???
nRig2
???
Flexibility1.5
???
Stereo Centers0
???
TPSA20.23
???
logS-0.907
???
logP1.111
???
Medicinal Chemistry
QED0.524
???
SAscore3.22
???
SCscore1.443
???
Fsp30.333
???
NPscore3.126
???
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 Permeability1.342
???
MDCK Permeability-3.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB38.505%
???
VD1.058
???
BBB Penetration++
???
Fu49.352%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.705
???
T1/20.037
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.299
???
IGC50-1.078
???
LC50FM3.919
???
LC50DM9.439
???
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 Rule1 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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???