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C=CCc1ccccc1OCC(O)CNC(C)C
C=CCc1ccccc1OCC(O)CNC(C)C
Optimized 10
C=CCc1ccccc1OCC(O)CNC(=O)C(C)C
C16H23NO3
MolWeight277.17
TPSA58.56
logP2.51
QED0.71
SAscore2.62
Similarity0.75
C=CCc1ccccc1OCC(O)CNC(C)c1nn[nH]n1
C15H21N5O2
MolWeight303.17
TPSA95.95
logP1.45
QED0.6
SAscore3.32
Similarity0.66
C=CCc1ccccc1OCC(O)CCC(C)CNC1CC1
C19H29NO2
MolWeight303.22
TPSA41.49
logP3.86
QED0.62
SAscore3.12
Similarity0.6
C=CCc1ccccc1OCC(O)c1ccccc1CNC(C)C
C21H27NO2
MolWeight325.2
TPSA41.49
logP4.03
QED0.68
SAscore2.74
Similarity0.59
C=CCc1ccccc1OCC(O)CNC(C)CCN1C=CC=CC1
C21H30N2O2
MolWeight342.23
TPSA44.73
logP2.89
QED0.61
SAscore3.59
Similarity0.58
C=CCc1ccccc1OCC(O)CNc1ccccc1C
C19H23NO2
MolWeight297.17
TPSA41.49
logP4.15
QED0.73
SAscore2.48
Similarity0.57
C=CCc1ccccc1OCC(O)CNC1C=CC=CC1C
C19H25NO2
MolWeight299.19
TPSA41.49
logP3.37
QED0.73
SAscore3.73
Similarity0.57
C=CCc1ccccc1OCC(O)CNC(C)CCC(C)Cc1cccnc1
C24H34N2O2
MolWeight382.26
TPSA54.38
logP4.37
QED0.51
SAscore3.39
Similarity0.57
C=CCc1ccccc1OCC(O)CN1CCCC1C
C17H25NO2
MolWeight275.19
TPSA32.7
logP2.8
QED0.78
SAscore2.95
Similarity0.55
C=CCc1ccccc1OCC(O)CNC(C)CCCc1ccccc1OCC
C25H35NO3
MolWeight397.26
TPSA50.72
logP5.15
QED0.46
SAscore3.01
Similarity0.53
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)249.35
???
Molecular Refractivity (MR)74.984
???
Volume257
???
Density0.97
???
pKa8.195
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot8
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig7
???
Flexibility1.143
???
Stereo Centers1
???
TPSA41.49
???
logS-2.467
???
logP2.153
???
Medicinal Chemistry
QED0.694
???
SAscore2.604
???
SCscore2.819
???
Fsp30.467
???
NPscore-0.242
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.27
???
MDCK Permeability9.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.343%
???
VD3.449
???
BBB Penetration-
???
Fu23.256%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.491
???
T1/20.573
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.214
???
IGC501.348
???
LC50FM4.747
???
LC50DM9.841
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???