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OCCOc1ccc(Cl)cc1
OCCOc1ccc(Cl)cc1
Optimized 10
OCCOc1ccc(Cl)cc1Sc1ccccc1
C14H13ClO2S
MolWeight280.03
TPSA29.46
logP4.12
QED0.9
SAscore1.95
Similarity0.41
C[N+](O)(Oc1cc(Cl)ccc1OCCO)c1ccc(Cl)cc1
C15H16Cl2NO4+
MolWeight344.05
TPSA58.92
logP2.52
QED0.62
SAscore3.24
Similarity0.39
OCCOc1cc(Cl)ccc1-c1cc(Cl)ccc1OCCO
C16H16Cl2O4
MolWeight342.04
TPSA58.92
logP3.56
QED0.81
SAscore2.08
Similarity0.37
CC1=CC=CC(c2cc(Cl)ccc2OCCO)C1
C15H17ClO2
MolWeight264.09
TPSA29.46
logP3.86
QED0.9
SAscore3.12
Similarity0.37
COc1cc(O)ccc1Oc1cc(Cl)ccc1OCCO
C15H15ClO5
MolWeight310.06
TPSA68.15
logP2.93
QED0.86
SAscore1.98
Similarity0.36
OCCOc1ccc(Cl)cc1OCC1C=CC=C1
C14H15ClO3
MolWeight266.07
TPSA38.69
logP2.75
QED0.86
SAscore2.56
Similarity0.36
OCCOc1ccc(Cl)cc1Cc1ccc(Cl)cc1OCCOc1ccc(Cl)cc1
C23H21Cl3O4
MolWeight466.05
TPSA47.92
logP6.53
QED0.37
SAscore2.16
Similarity0.36
OCCOc1ccc(Cl)cc1OCCOc1ccc(Cl)[nH]1
C14H15Cl2NO4
MolWeight331.04
TPSA63.71
logP2.68
QED0.73
SAscore2.61
Similarity0.36
OCCOc1ccc(Cl)cc1OC1CCOC1
C12H15ClO4
MolWeight258.07
TPSA47.92
logP1.93
QED0.88
SAscore2.61
Similarity0.36
C[N+](C)(C)CCOc1cc(Cl)ccc1OCCO
C13H21ClNO3+
MolWeight274.12
TPSA38.69
logP1.57
QED0.77
SAscore2.27
Similarity0.36
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)172.61
???
Molecular Refractivity (MR)44.033
???
Volume149
???
Density1.158
???
pKa5.832
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot3
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig6
???
Flexibility0.5
???
Stereo Centers0
???
TPSA29.46
???
logS-1.894
???
logP1.711
???
Medicinal Chemistry
QED0.752
???
SAscore1.423
???
SCscore1.484
???
Fsp30.25
???
NPscore-0.693
???
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 Permeability1.367
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.605%
???
VD1.245
???
BBB Penetration++
???
Fu34.980%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.536
???
T1/20.924
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion-
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.682
???
IGC500.143
???
LC50FM3.133
???
LC50DM8.558
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???