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O=C1CCCCCCCCCCCCCCO1
O=C1CCCCCCCCCCCCCCO1
Optimized 10
O=C1CSC(=O)CCCCCCCCCCCCCO1
C16H28O3S
MolWeight300.46
TPSA43.37
logP4.48
QED0.62
SAscore3.02
Similarity0.74
CC1CCCCCCCCCCCCCCCOC1=O
C18H34O2
MolWeight282.47
TPSA26.3
logP5.64
QED0.54
SAscore2.9
Similarity0.69
O=C1CCCCCCCCCCCCCCCN1
C16H31NO
MolWeight253.43
TPSA29.1
logP4.58
QED0.67
SAscore2.3
Similarity0.66
COC1CCCCCOC(=O)CCCCCCCCCO1
C17H32O4
MolWeight300.44
TPSA44.76
logP4.21
QED0.68
SAscore3.2
Similarity0.66
O=C1CCCCCCCCCCCCCCCS1(=O)=O
C16H30O3S
MolWeight302.48
TPSA51.21
logP4.4
QED0.67
SAscore2.81
Similarity0.62
O=C1CCCCCCCCCCCCCOCCCCCC1
C20H38O2
MolWeight310.52
TPSA26.3
logP6.22
QED0.53
SAscore2.31
Similarity0.62
O=C1CCCCCCCCCCCCCOC=NC=N1
C16H28N2O2
MolWeight280.41
TPSA51.02
logP4.28
QED0.67
SAscore3.33
Similarity0.6
O=C1CCCCCCCCCCCCCC=C2OCCN12
C18H31NO2
MolWeight293.45
TPSA29.54
logP4.77
QED0.64
SAscore2.94
Similarity0.6
COCCN1CCCCCCCCCCCCCC(=O)O1
C17H33NO3
MolWeight299.45
TPSA38.77
logP4.09
QED0.79
SAscore2.92
Similarity0.59
O=C1CCCCCCCCCCCCC[C@@H]1CC1CCCO1
C20H36O2
MolWeight308.51
TPSA26.3
logP5.83
QED0.64
SAscore3.4
Similarity0.58
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)240.39
???
Molecular Refractivity (MR)70.98
???
Volume261
???
Density0.921
???
pKa8.24
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot0
???
nRing1
???
MaxRing16
???
nHet2
???
fChar0
???
nRig17
???
Flexibility0.0
???
Stereo Centers0
???
TPSA26.3
???
logS-3.746
???
logP4.615
???
Medicinal Chemistry
QED0.578
???
SAscore2.351
???
SCscore1.701
???
Fsp30.933
???
NPscore0.477
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.799
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.595%
???
VD9.662
???
BBB Penetration--
???
Fu23.239%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.858
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.868
???
IGC501.57
???
LC50FM5.409
???
LC50DM9.582
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???