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Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1
Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1
Optimized 10
Cc1cc2c(OCc3ccc(C)c(OCC(O)CNC(C)C)c3)cccc2[nH]1
C23H30N2O3
MolWeight382.23
TPSA66.51
logP4.33
QED0.52
SAscore2.79
Similarity0.67
Cc1cc2c(OCC(O)CNC3(C(=O)O)CC3)cccc2[nH]1
C16H20N2O4
MolWeight304.14
TPSA94.58
logP1.18
QED0.62
SAscore3.03
Similarity0.61
Cc1cc2c(OCC(O)CNC(C)C)cccc2cc1C(=O)O
C18H23NO4
MolWeight317.16
TPSA78.79
logP2.9
QED0.73
SAscore2.64
Similarity0.59
Cc1ccc(CNCC(O)COc2cccc3[nH]c(C)cc23)cc1
C20H24N2O2
MolWeight324.18
TPSA57.28
logP3.53
QED0.62
SAscore2.57
Similarity0.56
Cc1cc[nH]c1-n1c(C)cc2c(OCC(O)CNC(C)C)cccc21
C20H27N3O2
MolWeight341.21
TPSA62.21
logP3.3
QED0.62
SAscore3.25
Similarity0.56
Cc1cc2c(OCC(O)CNC(C)(C)Cn3cccc3C)cccc2[nH]1
C21H29N3O2
MolWeight355.23
TPSA62.21
logP3.81
QED0.58
SAscore3.24
Similarity0.56
Cc1cc2c(OCC(O)CNC(C)C)cccc2nc1-c1nn[nH]n1
C17H22N6O2
MolWeight342.18
TPSA108.84
logP1.56
QED0.6
SAscore3.05
Similarity0.55
CC1=Cc2c(cccc2OCC(O)CNC(C)C)NC1=C(C)C
C19H28N2O2
MolWeight316.22
TPSA53.52
logP3.96
QED0.75
SAscore3.47
Similarity0.55
Cc1cc2c(OCC(O)CN(C)CC(=O)NCCO)cccc2[nH]1
C17H25N3O4
MolWeight335.18
TPSA97.82
logP0.34
QED0.53
SAscore2.89
Similarity0.54
Cc1cc2c(OCC(O)CNC(C)(C)CO)cccc2c(=O)[nH]1
C17H24N2O4
MolWeight320.17
TPSA94.58
logP1.25
QED0.61
SAscore2.96
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)262.17
???
Molecular Refractivity (MR)77.68
???
Volume279.91
???
Density0.94
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot6
???
nRing2
???
MaxRing9
???
nHet4
???
fChar0
???
nRig10
???
Flexibility0.6
???
Stereo Centers1
???
TPSA57.28
???
logS-3.318
???
logP2.282
???
Medicinal Chemistry
QED0.75
???
SAscore2.72
???
SCscore3.508
???
Fsp30.47
???
NPscore-0.6
???
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 Permeability1.439
???
MDCK Permeability0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.673%
???
VD1.5
???
BBB Penetration-
???
Fu41.763%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL10.396
???
T1/20.804
???
Toxicity
hERG Blockers-
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.134
???
IGC500.891
???
LC50FM4.655
???
LC50DM4.816
???
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 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???