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CC(C)(C)Cc1cc(-c2cc(F)ccc2O)ccc1O
CC(C)(C)Cc1cc(-c2cc(F)ccc2O)ccc1O
Optimized 10
CC(C)(C)Cc1cc(-c2cc(F)ccc2O)c2ccncc2c1O
C20H20FNO2
MolWeight325.38
TPSA53.35
logP5.04
QED0.69
SAscore2.62
Similarity0.58
CC(C)(C)Cc1ccc(F)cc1[C@@H](O)c1ccc(O)cc1O
C18H21FO3
MolWeight304.36
TPSA60.69
logP3.91
QED0.81
SAscore2.96
Similarity0.57
CC(C)(CO)c1cc(NCc2cc(F)ccc2O)ccc1O
C17H20FNO3
MolWeight305.35
TPSA72.72
logP3.12
QED0.64
SAscore2.37
Similarity0.52
CC(C)(C)Cc1cc(CNc2cc(F)cs2)ccc1O
C16H20FNOS
MolWeight293.41
TPSA32.26
logP4.79
QED0.85
SAscore2.88
Similarity0.49
O=C(O)Cc1cc(-c2cc(F)ccc2O)ccc1-c1ccco1
C18H13FO4
MolWeight312.3
TPSA70.67
logP4.08
QED0.76
SAscore2.26
Similarity0.47
CC(C)(C)c1cc(-c2cc(O)ccc2CO)ccc1C(=O)O
C18H20O4
MolWeight300.35
TPSA77.76
logP3.55
QED0.81
SAscore2.25
Similarity0.43
CC(C)(C)Cc1nc(-c2cc(F)cc3c2CCC3)ccc1O
C19H22FNO
MolWeight299.39
TPSA33.12
logP4.67
QED0.87
SAscore2.66
Similarity0.42
Cc1cc([C](O)c2ccc(F)cc2O)ccc1CN(C)C
C17H19FNO2
MolWeight288.34
TPSA43.7
logP3.2
QED0.91
SAscore2.44
Similarity0.41
CC(C)(C)Cc1cc(-c2ccncc2)ccc1C(F)(F)F
C17H18F3N
MolWeight293.33
TPSA12.89
logP5.36
QED0.73
SAscore2.29
Similarity0.41
CC(C)(C)NC(=O)c1cc(-c2nc(O)ccc2O)ccc1Cl
C16H17ClN2O3
MolWeight320.78
TPSA82.45
logP3.34
QED0.79
SAscore2.49
Similarity0.38
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)274.34
???
Molecular Refractivity (MR)78.325
???
Volume259
???
Density1.059
???
pKa5.425
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot2
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig12
???
Flexibility0.167
???
Stereo Centers0
???
TPSA40.46
???
logS-4.537
???
logP4.493
???
Medicinal Chemistry
QED0.847
???
SAscore2.259
???
SCscore3.487
???
Fsp30.294
???
NPscore-0.027
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.511
???
MDCK Permeability3.2e-05
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.778%
???
VD1.561
???
BBB Penetration++
???
Fu10.173%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL1.697
???
T1/20.955
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI++
???
AMES Toxicity--
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.209
???
IGC502.599
???
LC50FM6.064
???
LC50DM9.842
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???