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CCCCC1CCC(O)CC1O
CCCCC1CCC(O)CC1O
Optimized 10
CCCCC1CCC(O)CC1C(=O)CCO
C13H24O3
MolWeight228.33
TPSA57.53
logP1.91
QED0.73
SAscore3.65
Similarity0.57
CCCCC1CCCN=C1C1CCC(O)CC1O
C15H27NO2
MolWeight253.39
TPSA52.82
logP2.55
QED0.81
SAscore4.16
Similarity0.5
CCCCC1CCC(O)C[C@H]1n1cncc1F
C13H21FN2O
MolWeight240.32
TPSA38.05
logP2.92
QED0.88
SAscore3.92
Similarity0.5
CCCCC1CCCC(O)CC1NCC(=O)O
C13H25NO3
MolWeight243.35
TPSA69.56
logP1.77
QED0.62
SAscore3.47
Similarity0.48
CCCCC1CCN(C(O)CC(F)F)CC1O
C12H23F2NO2
MolWeight251.32
TPSA43.7
logP1.83
QED0.76
SAscore3.97
Similarity0.41
CCCCC1CCC(O)C1CC1CCCCC1CO
C17H32O2
MolWeight268.44
TPSA40.46
logP3.75
QED0.77
SAscore3.95
Similarity0.4
CCCCC1CC(C2CCC(O)CC(C)O2)CO1
C15H28O3
MolWeight256.39
TPSA38.69
logP2.9
QED0.84
SAscore4.09
Similarity0.4
CCCC[C@H](C)C1CCC(O)CC1[C@@H]1CC[C@@H](O)C1
C17H32O2
MolWeight268.44
TPSA40.46
logP3.75
QED0.8
SAscore4.0
Similarity0.39
CCCCN=C1CC[C@H](C2CCC(O)CC2)C[C@H]1O
C16H29NO2
MolWeight267.41
TPSA52.82
logP2.94
QED0.77
SAscore3.73
Similarity0.36
CCCCC1CC(O)C(C(O)(C(=O)O)C(F)F)C1
C12H20F2O4
MolWeight266.28
TPSA77.76
logP1.65
QED0.68
SAscore4.22
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)172.27
???
Molecular Refractivity (MR)48.88
???
Volume183
???
Density0.941
???
pKa9.338
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot3
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig6
???
Flexibility0.5
???
Stereo Centers3
???
TPSA40.46
???
logS-1.64
???
logP1.698
???
Medicinal Chemistry
QED0.68
???
SAscore3.349
???
SCscore2.569
???
Fsp31.0
???
NPscore2.314
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.247
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB50.099%
???
VD1.607
???
BBB Penetration+++
???
Fu37.039%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.158
???
T1/20.858
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.496
???
IGC500.08
???
LC50FM3.05
???
LC50DM9.718
???
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---
???