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c1ccc2c(c1)CCCO2
c1ccc2c(c1)CCCO2
Optimized 10
c1ccc2c(c1)CCCOc1ccccc1CC2
C17H18O
MolWeight238.33
TPSA9.23
logP3.8
QED0.68
SAscore2.23
Similarity0.56
c1ccc2c(c1)CCCOc1cccnc1CO2
C15H15NO2
MolWeight241.29
TPSA31.35
logP2.99
QED0.71
SAscore2.76
Similarity0.56
c1ccc2c(c1)CCCOc1ccccc1CO2
C16H16O2
MolWeight240.3
TPSA18.46
logP3.59
QED0.7
SAscore2.39
Similarity0.56
Cc1ccccc1-c1ccc2c(c1)CCCO2
C16H16O
MolWeight224.3
TPSA9.23
logP3.99
QED0.71
SAscore1.8
Similarity0.51
O=C1c2ccccc2CCCOc2ccccc21
C16H14O2
MolWeight238.29
TPSA26.3
logP3.24
QED0.7
SAscore2.23
Similarity0.51
O=C1Oc2ccccc2CCCOc2ccncc21
C15H13NO3
MolWeight255.27
TPSA48.42
logP2.63
QED0.54
SAscore2.79
Similarity0.51
C1=Nc2ccccc2OCCCc2ccccc21
C16H15NO
MolWeight237.3
TPSA21.59
logP3.76
QED0.68
SAscore2.75
Similarity0.5
Cc1ccc2c(c1)CCCOc1ccccc1O2
C16H16O2
MolWeight240.3
TPSA18.46
logP4.11
QED0.69
SAscore2.39
Similarity0.48
Cn1cc2c(n1)CCCOc1ccccc1-2
C13H14N2O
MolWeight214.27
TPSA27.05
logP2.41
QED0.67
SAscore2.35
Similarity0.48
c1ccc(C2CCCc3ccccc3OCC2)cc1
C18H20O
MolWeight252.36
TPSA9.23
logP4.58
QED0.72
SAscore2.64
Similarity0.47
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)134.18
???
Molecular Refractivity (MR)40.258
???
Volume131
???
Density1.024
???
pKa7.206
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing2
???
MaxRing10
???
nHet1
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA9.23
???
logS-2.188
???
logP2.012
???
Medicinal Chemistry
QED0.527
???
SAscore1.736
???
SCscore2.262
???
Fsp30.333
???
NPscore-0.238
???
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 Permeability1.609
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.151%
???
VD5.105
???
BBB Penetration+++
???
Fu45.404%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.069
???
T1/20.002
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.533
???
IGC50-0.175
???
LC50FM3.411
???
LC50DM8.791
???
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)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???