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CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1
CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1
Optimized 10
CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)nc1
C20H25NO4
MolWeight343.18
TPSA79.65
logP4.04
QED0.8
SAscore2.63
Similarity0.75
CC(C)(C)C(=O)c1ccc(OCC(O)CCC(O)CCc2ccc(C(C)(C)C)cc2)cc1
C28H40O4
MolWeight440.29
TPSA66.76
logP6.14
QED0.46
SAscore3.1
Similarity0.71
CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)N3CCOCC3)cc2)cc1
C25H33NO4
MolWeight411.24
TPSA59.0
logP4.0
QED0.75
SAscore2.55
Similarity0.71
CC(C)(C)c1ccc(CCC(O)c2ccc(OCC(=O)O)cc2)cc1
C21H26O4
MolWeight342.18
TPSA66.76
logP4.28
QED0.79
SAscore2.39
Similarity0.7
CC(C)(C)c1ccc(CCC(O)COc2ccc(C3(O)COC(=O)C3)cc2)cc1
C24H30O5
MolWeight398.21
TPSA75.99
logP3.61
QED0.7
SAscore3.31
Similarity0.67
CN(CC1CCC(C(=O)O)O1)C(=O)c1ccc(OCC(O)CCc2ccc(C(C)(C)C)cc2)cc1
C28H37NO6
MolWeight483.26
TPSA96.3
logP4.0
QED0.53
SAscore3.43
Similarity0.66
CC(C)(C)c1ccc(CCC(O)CNC(=O)c2ccc(F)cc2)cc1
C21H26FNO2
MolWeight343.19
TPSA49.33
logP4.0
QED0.84
SAscore2.35
Similarity0.64
CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2C2(O)COC2=O)cc1
C24H28O7
MolWeight428.18
TPSA113.29
logP2.93
QED0.55
SAscore3.42
Similarity0.62
CC(C)(C)c1ccc(CCC(O)COc2ccco2)cc1
C18H24O3
MolWeight288.17
TPSA42.6
logP4.31
QED0.87
SAscore2.87
Similarity0.6
CC(C)(C)c1ccc(CCC(O)COc2ccc(O)cc2)cn1
C19H25NO3
MolWeight315.18
TPSA62.58
logP3.71
QED0.86
SAscore2.64
Similarity0.58
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)342.44
???
Molecular Refractivity (MR)98.366
???
Volume331
???
Density1.035
???
pKa5.014
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot7
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig13
???
Flexibility0.538
???
Stereo Centers1
???
TPSA66.76
???
logS-5.116
???
logP4.055
???
Medicinal Chemistry
QED0.796
???
SAscore2.352
???
SCscore3.311
???
Fsp30.381
???
NPscore-0.215
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.435
???
MDCK Permeability-1.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.940%
???
VD1.504
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.814
???
T1/20.375
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.67
???
IGC501.589
???
LC50FM5.714
???
LC50DM7.714
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???