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CC(C)C1COC(c2cccc(O)c2)=C1C(C)(C)C
CC(C)C1COC(c2cccc(O)c2)=C1C(C)(C)C
Optimized 10
CC(C)C1COC(c2cc3ccc2c(O)c3)=C1C(C)(C)C
C19H24O2
MolWeight284.4
TPSA29.46
logP5.04
QED0.84
SAscore4.67
Similarity0.61
CC1=C(C)C(C(C)C)COC(c2cccc(O)c2)=C1CO
C18H24O3
MolWeight288.39
TPSA49.69
logP3.73
QED0.89
SAscore3.54
Similarity0.59
CC(C)(C)C1COC(c2cccc(O)c2)=C1S(C)(=O)=O
C15H20O4S
MolWeight296.39
TPSA63.6
logP2.8
QED0.91
SAscore3.4
Similarity0.55
CC(C)N1CCOC(c2cccc(O)c2)=C1C(=O)C(C)(C)C
C18H25NO3
MolWeight303.4
TPSA49.77
logP3.42
QED0.93
SAscore2.85
Similarity0.53
CC(C)[C@@H]1COC(c2cccc(O)c2)=C1C(=O)c1ccccc1
C20H20O3
MolWeight308.38
TPSA46.53
logP4.29
QED0.86
SAscore2.95
Similarity0.49
CC(C)C1COC(Cc2cccc(CO)c2)=C1C(C)(C)O
C18H26O3
MolWeight290.4
TPSA49.69
logP3.05
QED0.88
SAscore3.45
Similarity0.48
Cc1cccc(C2=C(c3cccc(O)c3)OCC2C(C)(C)C)c1
C21H24O2
MolWeight308.42
TPSA29.46
logP5.26
QED0.82
SAscore3.1
Similarity0.47
CC(C)C1COC(c2cccc(O)c2)(C(C)(C)C)c2ccccc21
C22H28O2
MolWeight324.46
TPSA29.46
logP5.45
QED0.8
SAscore3.74
Similarity0.46
CC(C)(C)c1oc(-c2cccc(O)c2)cc1C(C)(C)C(=O)O
C18H22O4
MolWeight302.37
TPSA70.67
logP4.31
QED0.89
SAscore2.74
Similarity0.42
CC(C)C1COC(c2ccccn2)=C1C(=O)OCC(C)(C)C
C18H25NO3
MolWeight303.4
TPSA48.42
logP3.68
QED0.8
SAscore3.33
Similarity0.41
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)260.38
???
Molecular Refractivity (MR)78.762
???
Volume265
???
Density0.983
???
pKa7.029
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot2
???
nRing2
???
MaxRing6
???
nHet2
???
fChar0
???
nRig11
???
Flexibility0.182
???
Stereo Centers1
???
TPSA29.46
???
logS-3.99
???
logP4.452
???
Medicinal Chemistry
QED0.851
???
SAscore3.328
???
SCscore2.707
???
Fsp30.529
???
NPscore1.118
???
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 Permeability1.771
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.234%
???
VD5.848
???
BBB Penetration+++
???
Fu1.351%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL3.499
???
T1/20.429
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.522
???
IGC501.791
???
LC50FM5.546
???
LC50DM10.699
???
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 Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???