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CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C
Optimized 10
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C(C)(C)C
C21H32O
MolWeight300.49
TPSA17.07
logP5.89
QED0.62
SAscore3.93
Similarity0.75
CC(=O)c1cc2c(cc1C)C(C)(C)N(C(C)C)C[C@H](C)[C@@H]2C(C)C
C22H35NO
MolWeight329.53
TPSA20.31
logP5.53
QED0.68
SAscore3.9
Similarity0.63
CC(=O)c1cc2c(cc1C)C(C)(C)C(C(C)C)C=C(C)N2C
C20H29NO
MolWeight299.46
TPSA20.31
logP5.1
QED0.71
SAscore3.58
Similarity0.54
CC(=O)c1cc2c(cc1C)C(C)(C)C(C(O)=NCC1CC1)C2C
C20H27NO2
MolWeight313.44
TPSA49.66
logP4.58
QED0.5
SAscore3.95
Similarity0.49
CC(=O)c1cc2c(cc1C)C(C)(C)C(=O)N2CC(C)C(C)C
C19H27NO2
MolWeight301.43
TPSA37.38
logP4.11
QED0.79
SAscore3.1
Similarity0.47
CC(=O)c1cc2c(cc1C)C(C)(C)c1cnc(C)c(C)c1C2C
C21H25NO
MolWeight307.44
TPSA29.96
logP5.0
QED0.69
SAscore3.46
Similarity0.47
CC(=O)c1cc2c(cc1C)C(F)(F)C(C)(C)[C@@H](C(F)F)[C@@H]2C(=O)O
C17H18F4O3
MolWeight346.32
TPSA54.37
logP4.38
QED0.65
SAscore4.07
Similarity0.43
CC(=O)c1cc2c(cc1C)C(C)(C)C(F)(F)C2OCC1CC1
C18H22F2O2
MolWeight308.37
TPSA26.3
logP4.59
QED0.76
SAscore3.66
Similarity0.43
CCc1cc(C)c(C)cc1C1(C(C)=O)C(C)C1OC(C)C
C19H28O2
MolWeight288.43
TPSA26.3
logP4.14
QED0.81
SAscore3.87
Similarity0.42
CNC(=O)c1cc2c(cc1C)C(C)(C)COC(C(C)C)C2
C18H27NO2
MolWeight289.42
TPSA38.33
logP3.23
QED0.91
SAscore3.26
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)258.4
???
Molecular Refractivity (MR)80.953
???
Volume271
???
Density0.954
???
pKa7.949
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot2
???
nRing2
???
MaxRing9
???
nHet1
???
fChar0
???
nRig11
???
Flexibility0.182
???
Stereo Centers2
???
TPSA17.07
???
logS-5.069
???
logP4.865
???
Medicinal Chemistry
QED0.692
???
SAscore3.573
???
SCscore3.32
???
Fsp30.611
???
NPscore0.787
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.992
???
MDCK Permeability4.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+
???
F30%+
???
Distribution
PPB97.194%
???
VD8.023
???
BBB Penetration++
???
Fu9.413%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL3.056
???
T1/20.697
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.153
???
IGC501.741
???
LC50FM6.141
???
LC50DM9.994
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???