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CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
Optimized 10
CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1
C31H56O9
MolWeight572.39
TPSA94.07
logP5.6
QED0.13
SAscore2.55
Similarity0.93
CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCCO)C1
C25H46O6
MolWeight442.33
TPSA66.38
logP5.18
QED0.22
SAscore2.9
Similarity0.51
CCCCCCCCC1C=CC=C(OCCOCCOCCOCCOCCOCCOC)C1
C27H50O7
MolWeight486.36
TPSA64.61
logP5.72
QED0.16
SAscore3.44
Similarity0.51
CCCCCCCCCc1ccc(OCCOCCOCCOCCO)nn1
C21H38N2O5
MolWeight398.28
TPSA82.93
logP3.59
QED0.34
SAscore2.53
Similarity0.48
CCCCCCCCCc1ccccc1OCCOCCOCCOC1COC1
C24H40O5
MolWeight408.29
TPSA46.15
logP5.5
QED0.31
SAscore2.39
Similarity0.39
CCCCCCCCC1C=CC=C(OCCOCCOCCOCO)O1
C20H36O6
MolWeight372.25
TPSA66.38
logP3.95
QED0.29
SAscore3.56
Similarity0.37
CCCCCCCCC1C=CC=C(OCCOCCOCCOCO)N1
C20H37NO5
MolWeight371.27
TPSA69.18
logP3.3
QED0.28
SAscore3.6
Similarity0.37
CCCCCCCCCc1ccccc1OCCOCCOC1COC1
C22H36O4
MolWeight364.26
TPSA36.92
logP5.58
QED0.4
SAscore2.27
Similarity0.33
CCCCCCCCCOCCOCCOCC1OC1O
C16H32O5
MolWeight304.22
TPSA60.45
logP3.57
QED0.35
SAscore3.1
Similarity0.33
CCCCCCCC1CC=CC=C(OCCOCCOCCOC)C1
C21H38O4
MolWeight354.28
TPSA36.92
logP5.1
QED0.37
SAscore3.22
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)616.83
???
Molecular Refractivity (MR)167.272
???
Volume619
???
Density0.996
???
pKa5.651
???
Check Acidbase
???
nHA10
???
nHD1
???
nRot35
???
nRing1
???
MaxRing6
???
nHet10
???
fChar0
???
nRig6
???
Flexibility5.833
???
Stereo Centers0
???
TPSA103.3
???
logS-4.023
???
logP4.484
???
Medicinal Chemistry
QED0.11
???
SAscore2.62
???
SCscore3.167
???
Fsp30.818
???
NPscore-0.071
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.133
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB87.188%
???
VD0.93
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.499
???
T1/20.989
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.767
???
IGC502.208
???
LC50FM4.956
???
LC50DM4.488
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???