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CC(COc1ccccc1)NN
CC(COc1ccccc1)NN
Optimized 10
CC(COc1ccccc1)NNCC1C=C1
C13H18N2O
MolWeight218.14
TPSA33.29
logP2.17
QED0.54
SAscore3.24
Similarity0.57
CC(COC(COc1ccccc1)C1=CC=CC1)NN
C16H22N2O2
MolWeight274.17
TPSA56.51
logP2.59
QED0.56
SAscore3.67
Similarity0.56
CC(CCC(NN)N1CCC1)NC(C)COc1ccccc1
C17H30N4O
MolWeight306.24
TPSA62.55
logP1.99
QED0.45
SAscore3.55
Similarity0.5
CC(COc1ccccc1)NNCC(C)C1COC1
C15H24N2O2
MolWeight264.18
TPSA42.52
logP2.12
QED0.7
SAscore3.47
Similarity0.49
CCC1COC=C1CNNC(C)COc1ccccc1
C16H24N2O2
MolWeight276.18
TPSA42.52
logP2.83
QED0.72
SAscore3.86
Similarity0.46
CC(COc1ccccc1)NCCNCc1ccccc1
C18H24N2O
MolWeight284.19
TPSA33.29
logP3.19
QED0.69
SAscore2.21
Similarity0.43
CC(COc1ccccc1)NNCC(N)COc1ccccc1
C18H25N3O2
MolWeight315.19
TPSA68.54
logP2.17
QED0.58
SAscore3.07
Similarity0.42
CC(COc1ccccc1)NNCC1(COS(=O)(=O)[O-])CCC1
C15H23N2O5S-
MolWeight343.13
TPSA99.72
logP2.12
QED0.37
SAscore3.64
Similarity0.42
CC(COc1ccccc1)NNC1CNC1c1ccccc1Cl
C18H22ClN3O
MolWeight331.15
TPSA45.32
logP3.23
QED0.68
SAscore3.51
Similarity0.4
CC(C)CC(CCONC(C)COc1ccccc1)C(=O)n1[nH][nH]1
C17H28N4O3
MolWeight336.22
TPSA84.07
logP1.97
QED0.44
SAscore3.87
Similarity0.4
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)166.22
???
Molecular Refractivity (MR)48.722
???
Volume166
???
Density1.001
???
pKa8.877
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot4
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig6
???
Flexibility0.667
???
Stereo Centers1
???
TPSA47.28
???
logS-1.354
???
logP0.917
???
Medicinal Chemistry
QED0.516
???
SAscore2.423
???
SCscore2.278
???
Fsp30.333
???
NPscore-0.903
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.963
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB38.325%
???
VD2.627
???
BBB Penetration++
???
Fu60.227%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.484
???
T1/20.069
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.555
???
IGC50-0.33
???
LC50FM3.256
???
LC50DM9.693
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 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---
???