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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
CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCCO)o1
C24H44O7
MolWeight444.31
TPSA79.52
logP4.38
QED0.24
SAscore2.71
Similarity0.54
CCCCCCCCC1C=CC=C(OCCOCCOCCOCCOCCOCCOC)C1
C27H50O7
MolWeight486.36
TPSA64.61
logP5.72
QED0.16
SAscore3.44
Similarity0.51
CCCCCCCCCC=CC=COCCOCCOCCOCCOCCO
C23H44O6
MolWeight416.31
TPSA66.38
logP4.55
QED0.14
SAscore2.85
Similarity0.46
CCCCCCCCC1C=CC=C(OCCOCCOCCOCO)O1
C20H36O6
MolWeight372.25
TPSA66.38
logP3.95
QED0.29
SAscore3.56
Similarity0.37
CCCCCCCCCc1ccccc1OCCOCCOC1COC1
C22H36O4
MolWeight364.26
TPSA36.92
logP5.58
QED0.4
SAscore2.27
Similarity0.33
CCCCCCCC1CC=CC=C(OCCOCCOCCOO)O1
C19H34O6
MolWeight358.24
TPSA66.38
logP4.43
QED0.25
SAscore3.54
Similarity0.32
CCCCCCCCCOCCOCCOCC1OCO1
C16H32O5
MolWeight304.22
TPSA46.15
logP4.21
QED0.41
SAscore2.49
Similarity0.31
CCCCCCCC1CC=CC=C(OCCOCCOCCOC)C1
C21H38O4
MolWeight354.28
TPSA36.92
logP5.1
QED0.37
SAscore3.22
Similarity0.31
CCCCCCCCCOCCOCCOC1CON1
C15H31NO4
MolWeight289.23
TPSA48.95
logP3.47
QED0.47
SAscore3.16
Similarity0.29
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)616.83
???
Molecular Refractivity (MR)167.272
???
Volume620
???
Density0.995
???
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---
???