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CCCCCCc1ccc(O)cc1O
CCCCCCc1ccc(O)cc1O
Optimized 10
CCCCCCc1ccc(O)cc1Cl
C12H17ClO
MolWeight212.1
TPSA20.23
logP4.58
QED0.73
SAscore1.79
Similarity0.73
CCCCCCc1ccc(O)cc1Cc1ccc(O)cc1O
C19H24O3
MolWeight300.17
TPSA60.69
logP4.72
QED0.66
SAscore2.24
Similarity0.6
CCCCCCc1ccc(O)cc1OCC1CC1O
C16H24O3
MolWeight264.17
TPSA49.69
logP3.72
QED0.71
SAscore2.93
Similarity0.59
CCCCCCc1ccc(O)cc1-c1ccsc1
C16H20OS
MolWeight260.12
TPSA20.23
logP5.47
QED0.7
SAscore2.17
Similarity0.57
CCCCCCc1ccc(O)cc1CCn1c(O)cccc1=O
C19H25NO3
MolWeight315.18
TPSA62.46
logP3.49
QED0.73
SAscore2.45
Similarity0.51
CCCCCCc1ccc(O)cc1OCCCCCC1[C](O)C1O
C20H31O4
MolWeight335.22
TPSA69.92
logP5.09
QED0.5
SAscore3.19
Similarity0.49
CCCCCCc1ccc(O)c2c1CCC(O)C2O
C16H24O3
MolWeight264.17
TPSA60.69
logP3.31
QED0.72
SAscore3.26
Similarity0.48
CCCCCCc1ccc(O)cc1OCCC1CCC[C@H](O)C1=O
C20H30O4
MolWeight334.21
TPSA66.76
logP4.21
QED0.67
SAscore3.25
Similarity0.47
CCCCCCc1ccc(O)cc1OCCCCc1cccnc1O
C21H29NO3
MolWeight343.21
TPSA62.58
logP5.51
QED0.56
SAscore2.39
Similarity0.46
CCCCCCc1ccc(O)c2c1CCN(C)C2=O
C16H23NO2
MolWeight261.17
TPSA40.54
logP4.16
QED0.83
SAscore2.38
Similarity0.46
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)194.27
???
Molecular Refractivity (MR)57.618
???
Volume200
???
Density0.971
???
pKa7.031
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot5
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig6
???
Flexibility0.833
???
Stereo Centers0
???
TPSA40.46
???
logS-2.949
???
logP3.221
???
Medicinal Chemistry
QED0.706
???
SAscore1.866
???
SCscore2.74
???
Fsp30.5
???
NPscore0.985
???
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 Permeability1.353
???
MDCK Permeability-6.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.683
???
BBB Penetration-
???
Fu23.314%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.857
???
T1/20.781
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.879
???
IGC501.875
???
LC50FM5.276
???
LC50DM9.841
???
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 Rule3 alert(s)
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Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???