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CCCCCc1ccc(C)cc1O
CCCCCc1ccc(C)cc1O
Optimized 10
CCCCCc1ccc(C)cc1OCC(=O)O
C14H20O3
MolWeight236.14
TPSA46.53
logP3.72
QED0.74
SAscore1.79
Similarity0.6
CCCCCc1ccc(C)cc1OCCc1ccc(C)cc1O
C21H28O2
MolWeight312.21
TPSA29.46
logP6.19
QED0.66
SAscore2.04
Similarity0.55
CCCCCc1ccc(C)cc1Cn1cccc1O
C17H23NO
MolWeight257.18
TPSA25.16
logP4.57
QED0.77
SAscore2.4
Similarity0.55
CCCCCc1ccc(C)cc1OCC1C=CC=C1
C18H24O
MolWeight256.18
TPSA9.23
logP5.83
QED0.63
SAscore2.5
Similarity0.49
CCCCCc1ccc(C)cc1OCN1C[C@@H](C)CC1O
C18H29NO2
MolWeight291.22
TPSA32.7
logP4.09
QED0.78
SAscore3.28
Similarity0.48
CCCCCc1ccc(C)cc1OCCCC[C@@]1(C)C[C@H]1O
C20H32O2
MolWeight304.24
TPSA29.46
logP6.1
QED0.61
SAscore3.05
Similarity0.47
CCCCCc1ccc2cc1CCN(O)C2
C14H21NO
MolWeight219.16
TPSA23.47
logP3.42
QED0.79
SAscore3.6
Similarity0.46
CCCCCc1ccc(C)cc1OCCCC1CC=CC=C1O
C21H30O2
MolWeight314.22
TPSA29.46
logP6.75
QED0.57
SAscore3.07
Similarity0.46
CCCCCc1ccc(C)cc1C(=O)OCC1NCCC(C)[C@H]1O
C20H31NO3
MolWeight333.23
TPSA58.56
logP3.82
QED0.59
SAscore3.47
Similarity0.43
CCCCCc1ccc(C)cc1OCCCCCc1ccc(C)n1C[C@H](C)O
C25H39NO2
MolWeight385.3
TPSA34.39
logP6.69
QED0.43
SAscore2.91
Similarity0.37
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)178.27
???
Molecular Refractivity (MR)56.073
???
Volume191
???
Density0.933
???
pKa7.246
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot4
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.667
???
Stereo Centers0
???
TPSA20.23
???
logS-3.759
???
logP3.433
???
Medicinal Chemistry
QED0.7
???
SAscore1.737
???
SCscore2.725
???
Fsp30.5
???
NPscore0.377
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.493
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.855
???
BBB Penetration++
???
Fu31.132%
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Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.265
???
T1/20.979
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.183
???
IGC501.394
???
LC50FM5.236
???
LC50DM9.767
???
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)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???