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NC(=O)OCC(O)COc1ccc(Cl)cc1
NC(=O)OCC(O)COc1ccc(Cl)cc1
Optimized 10
NC(=O)OCC(O)COc1ccccc1
C10H13NO4
MolWeight211.08
TPSA81.78
logP0.74
QED0.74
SAscore2.32
Similarity0.62
NC(=O)OC[C@@H](O)COc1ccc(COc2ccc(Cl)o2)cc1
C15H16ClNO6
MolWeight341.07
TPSA104.15
logP2.36
QED0.76
SAscore2.98
Similarity0.58
NC(=O)OCC(O)COc1ccc(Cl)c2ccccc12
C14H14ClNO4
MolWeight295.06
TPSA81.78
logP2.36
QED0.89
SAscore2.54
Similarity0.54
NC(=O)OCC(O)COc1ccc(Cl)cc1COc1ccccc1
C17H18ClNO5
MolWeight351.09
TPSA91.01
logP2.9
QED0.76
SAscore2.5
Similarity0.53
NC(=O)OCC(O)COC(O)c1ccc(Cl)cc1Oc1ccc(Cl)cc1
C17H17Cl2NO6
MolWeight401.04
TPSA111.24
logP2.78
QED0.58
SAscore3.28
Similarity0.53
NC(=O)OCC(O)COc1ccc(Cl)cc1-n1cccc1
C14H15ClN2O4
MolWeight310.07
TPSA86.71
logP1.75
QED0.85
SAscore2.84
Similarity0.51
NC(=O)OCC(O)COc1cccs1
C8H11NO4S
MolWeight217.04
TPSA81.78
logP0.61
QED0.76
SAscore3.19
Similarity0.51
NC(=O)OCC(O)COc1ccc(Cl)cc1Oc1ccc2c(c1)OCO2
C17H16ClNO7
MolWeight381.06
TPSA109.47
logP2.57
QED0.76
SAscore2.78
Similarity0.49
NC(=O)OCC(O)COc1ccc(Cl)cc1NC(=O)C1CC1
C14H17ClN2O5
MolWeight328.08
TPSA110.88
logP1.37
QED0.7
SAscore2.59
Similarity0.49
NC(=O)OCC(O)COc1ccc(Cl)cc1O[SH]1(=O)CCC1
C13H18ClNO6S
MolWeight351.05
TPSA108.08
logP0.59
QED0.63
SAscore3.99
Similarity0.49
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)245.66
???
Molecular Refractivity (MR)58.489
???
Volume207
???
Density1.187
???
pKa6.167
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot5
???
nRing1
???
MaxRing6
???
nHet6
???
fChar0
???
nRig7
???
Flexibility0.714
???
Stereo Centers1
???
TPSA81.78
???
logS-2.269
???
logP1.175
???
Medicinal Chemistry
QED0.816
???
SAscore2.383
???
SCscore2.626
???
Fsp30.3
???
NPscore-0.187
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.048
???
MDCK Permeability1.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB48.791%
???
VD1.01
???
BBB Penetration++
???
Fu59.993%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.176
???
T1/20.991
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI++
???
AMES Toxicity+
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.788
???
IGC500.146
???
LC50FM3.546
???
LC50DM9.04
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???