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CCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCO
Optimized 10
CCCCCCCCCCCCCCCC(=O)N1C[C@H]1CCO
C20H39NO2
MolWeight325.3
TPSA40.31
logP5.68
QED0.32
SAscore2.88
Similarity0.64
CCCCCCCCCCCCCCCCOCCCC1CC1O
C22H44O2
MolWeight340.33
TPSA29.46
logP7.48
QED0.27
SAscore2.89
Similarity0.62
CCCCCCCCCCCCCCCCCC1CCNC1=NC
C22H44N2
MolWeight336.35
TPSA24.39
logP7.61
QED0.3
SAscore3.13
Similarity0.59
CCCCCCCCCCCCCCC1C(=O)N=CN1CO
C18H34N2O2
MolWeight310.26
TPSA52.9
logP4.67
QED0.49
SAscore3.25
Similarity0.58
CCCCCCCCCCCCCCCCB1NCCCC1CCOCCO
C24H50BNO2
MolWeight395.39
TPSA41.49
logP6.44
QED0.18
SAscore3.62
Similarity0.56
CCCCCCCCCCCCCCC1COOC(NCCCCCCCO)N1CCO
C26H54N2O4
MolWeight458.41
TPSA74.19
logP6.15
QED0.14
SAscore3.77
Similarity0.53
C=CCCCCCCCCCCCCCCC1OC(O)CN1CCCCO
C23H45NO3
MolWeight383.34
TPSA52.93
logP5.38
QED0.23
SAscore3.6
Similarity0.51
C=C1CO[C@@H](CCCCCCCCO)[C@H]1OOCCCCCCCCCCO
C23H44O5
MolWeight400.32
TPSA68.15
logP5.55
QED0.13
SAscore3.7
Similarity0.49
CCCCCCCCCCCCCCCCCCCN=C1CCCCC[C@@H]1C#N
C27H50N2
MolWeight402.4
TPSA36.15
logP9.98
QED0.17
SAscore3.1
Similarity0.49
CCCCCCCCCCCCC1CCCCC(COC)[N+]1CCO
C22H45NO2+
MolWeight355.34
TPSA35.36
logP5.11
QED0.32
SAscore3.79
Similarity0.46
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)242.45
???
Molecular Refractivity (MR)77.398
???
Volume285
???
Density0.851
???
pKa6.865
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot14
???
nRing0
???
MaxRing0
???
nHet1
???
fChar0
???
nRig0
???
Stereo Centers0
???
TPSA20.23
???
logS-6.687
???
logP5.46
???
Medicinal Chemistry
QED0.401
???
SAscore1.536
???
SCscore1.511
???
Fsp31.0
???
NPscore0.442
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.736
???
MDCK Permeability8.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.035%
???
VD9.822
???
BBB Penetration---
???
Fu14.930%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.774
???
T1/20.351
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.886
???
IGC502.467
???
LC50FM5.994
???
LC50DM8.555
???
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---
???