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CCCCCCCc1ccc(O)cc1
CCCCCCCc1ccc(O)cc1
Optimized 10
CCCCCCCCc1ccc(O)cc1
C14H22O
MolWeight206.17
TPSA20.23
logP5.39
QED0.66
SAscore1.54
Similarity0.93
CCCCCCCN1CCOCC1Cc1ccc(O)cc1
C18H29NO2
MolWeight291.22
TPSA32.7
logP4.23
QED0.74
SAscore2.62
Similarity0.55
CCCCCCCc1ccc(O)c2ccoc12
C15H20O2
MolWeight232.15
TPSA33.37
logP4.74
QED0.74
SAscore2.27
Similarity0.51
CCCCCCCc1ccc(O)cc1OC1CC1
C16H24O2
MolWeight248.18
TPSA29.46
logP4.91
QED0.69
SAscore2.04
Similarity0.49
CCCCCCCc1ccc(OC(=O)CN2CCCC2CO)cc1
C20H31NO3
MolWeight333.23
TPSA49.77
logP4.27
QED0.4
SAscore2.54
Similarity0.47
CCCCCCCc1ccc(C)cc1C1CC1
C17H26
MolWeight230.2
TPSA0.0
logP6.57
QED0.55
SAscore1.89
Similarity0.42
CCCCCCCc1ccc(O)cc1CCCCc1ccc(O)nn1
C21H30N2O2
MolWeight342.23
TPSA66.24
logP5.15
QED0.57
SAscore2.49
Similarity0.42
CCCCCCCc1ccc(O)cc1C1CCCOC1(O)O
C18H28O4
MolWeight308.2
TPSA69.92
logP4.26
QED0.53
SAscore3.2
Similarity0.42
CCCCCCCc1ccc(O)cc1CCN1CCCC1C
C20H33NO
MolWeight303.26
TPSA23.47
logP5.8
QED0.65
SAscore2.65
Similarity0.41
CCCCCCCc1ccc(O)cc1C1CCCCCC1O
C20H32O2
MolWeight304.24
TPSA40.46
logP6.26
QED0.53
SAscore2.97
Similarity0.41
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)192.3
???
Molecular Refractivity (MR)60.57
???
Volume208
???
Density0.925
???
pKa7.521
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot6
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility1.0
???
Stereo Centers0
???
TPSA20.23
???
logS-4.243
???
logP3.905
???
Medicinal Chemistry
QED0.678
???
SAscore1.509
???
SCscore2.387
???
Fsp30.538
???
NPscore0.572
???
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 Permeability1.619
???
MDCK Permeability-5.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.912
???
BBB Penetration+
???
Fu20.739%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.304
???
T1/20.691
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.568
???
IGC502.211
???
LC50FM5.773
???
LC50DM9.945
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???