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CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
Optimized 10
CSc1ccoc1C(NCC(O)COc1ccc(NC(C)=O)cc1)C(C)C
C20H28N2O4S
MolWeight392.18
TPSA83.73
logP3.31
QED0.54
SAscore3.37
Similarity0.63
CC(=O)Nc1ccc(OCc2ccc(NC(O)CNC(C)C)cc2)cc1
C20H27N3O3
MolWeight357.21
TPSA82.62
logP2.49
QED0.52
SAscore2.63
Similarity0.58
CC(=O)Nc1ccc(OCC(O)CNc2cccnn2)cc1
C15H18N4O3
MolWeight302.14
TPSA96.37
logP0.86
QED0.71
SAscore2.59
Similarity0.58
CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1CC(=O)Nc1ccc(C)cc1
C23H31N3O4
MolWeight413.23
TPSA99.69
logP2.42
QED0.48
SAscore2.62
Similarity0.57
CC(=O)Nc1ccc(OCC(O)CNC(C[N+](C)(C)C)c2ccccc2)cc1
C22H32N3O3+
MolWeight386.24
TPSA70.59
logP1.94
QED0.55
SAscore3.08
Similarity0.57
CC(=O)Nc1ccc(OCC(O)CNC2CCCCC(C)C2)cc1
C19H30N2O3
MolWeight334.23
TPSA70.59
logP3.08
QED0.67
SAscore2.95
Similarity0.56
CC(=O)Nc1ccc(OCC(O)Cc2ccccc2C)cc1
C18H21NO3
MolWeight299.15
TPSA58.56
logP2.89
QED0.86
SAscore2.23
Similarity0.54
CC(=O)Nc1ccc(OCC(O)COc2ccc(NC(C)C(C)C)cc2)cc1
C22H30N2O4
MolWeight386.22
TPSA79.82
logP3.6
QED0.58
SAscore2.77
Similarity0.53
CC(=O)Nc1ccc(OCC(O)c2ccco2)cc1
C14H15NO4
MolWeight261.1
TPSA71.7
logP1.45
QED0.87
SAscore2.43
Similarity0.51
CC(=O)Nc1ccc(Oc2cc(O)ccc2CNCC(O)C(C)C)cc1
C20H26N2O4
MolWeight358.19
TPSA90.82
logP2.61
QED0.58
SAscore2.65
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)266.34
???
Molecular Refractivity (MR)75.386
???
Volume261
???
Density1.02
???
pKa7.81
???
Check Acidbase
???
nHA4
???
nHD3
???
nRot7
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig7
???
Flexibility1.0
???
Stereo Centers1
???
TPSA70.59
???
logS-1.536
???
logP1.383
???
Medicinal Chemistry
QED0.697
???
SAscore2.293
???
SCscore2.894
???
Fsp30.5
???
NPscore-0.914
???
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 Permeability0.981
???
MDCK Permeability7.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB34.686%
???
VD1.463
???
BBB Penetration-
???
Fu49.530%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.97
???
T1/20.919
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.282
???
IGC500.641
???
LC50FM4.077
???
LC50DM8.85
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 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---
???