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Oc1ccccc1
Oc1ccccc1
Optimized 10
Oc1cccc(Oc2ccccc2O)c1
C12H10O3
MolWeight202.21
TPSA49.69
logP2.89
QED0.79
SAscore1.72
Similarity0.37
C(=C1CCC1)c1ccccc1
C11H12
MolWeight144.22
TPSA0.0
logP3.25
QED0.57
SAscore1.82
Similarity0.37
O=C(c1ccccc1)C(F)(F)F
C8H5F3O
MolWeight174.12
TPSA17.07
logP2.43
QED0.6
SAscore1.71
Similarity0.37
Oc1ccccc1Oc1cccs1
C10H8O2S
MolWeight192.24
TPSA29.46
logP3.25
QED0.79
SAscore2.21
Similarity0.35
COc1ncc(O)cc1Oc1ccccc1
C12H11NO3
MolWeight217.22
TPSA51.58
logP2.59
QED0.86
SAscore2.02
Similarity0.35
Oc1cccc(NCCOc2ccccc2)c1
C14H15NO2
MolWeight229.28
TPSA41.49
logP2.88
QED0.78
SAscore1.63
Similarity0.35
Oc1ccccc1-c1ccccc1O
C12H10O2
MolWeight186.21
TPSA40.46
logP2.77
QED0.72
SAscore1.58
Similarity0.33
Oc1ccc(C2=CC(O)N2)cc1
C9H9NO2
MolWeight163.18
TPSA52.49
logP0.66
QED0.57
SAscore2.91
Similarity0.29
O[C@H](CNc1ncccn1)c1ccccc1
C12H13N3O
MolWeight215.26
TPSA58.04
logP1.62
QED0.81
SAscore2.34
Similarity0.29
Oc1ccc(C(O)c2cccc(O)c2)cc1
C13H12O3
MolWeight216.24
TPSA60.69
logP2.18
QED0.72
SAscore2.31
Similarity0.27
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)94.11
???
Molecular Refractivity (MR)28.107
???
Volume92
???
Density1.023
???
pKa8.202
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot0
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.0
???
Stereo Centers0
???
TPSA20.23
???
logS-0.084
???
logP1.392
???
Medicinal Chemistry
QED0.515
???
SAscore1.177
???
SCscore1.251
???
Fsp30.0
???
NPscore0.417
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.606
???
MDCK Permeability-3.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB56.608%
???
VD1.644
???
BBB Penetration+
???
Fu33.806%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.302
???
T1/20.008
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI-
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.79
???
IGC50-0.253
???
LC50FM3.316
???
LC50DM8.479
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???