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N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
Optimized 10
N#CCc1cc(O)cc2cc(-c3ccc(C(=O)O)cc3)oc12
C17H11NO4
MolWeight293.07
TPSA94.46
logP3.72
QED0.77
SAscore2.46
Similarity0.78
N#CCc1cc(O)cc2cc(-c3ccc(-c4ccc(O)cc4)o3)oc1c2=O
C21H13NO5
MolWeight359.08
TPSA107.6
logP4.17
QED0.57
SAscore3.59
Similarity0.68
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)n(CCO)c12
C18H16N2O3
MolWeight308.12
TPSA89.41
logP2.5
QED0.69
SAscore2.78
Similarity0.61
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)cc(C(=O)O)c12
C19H13NO4
MolWeight319.08
TPSA101.55
logP3.57
QED0.68
SAscore2.49
Similarity0.59
N#CCc1cc(O)cc2c3c(oc12)C=C(c1ccc(O)cc1)C[C@H](O)C3
C21H17NO4
MolWeight347.12
TPSA97.62
logP2.89
QED0.66
SAscore3.67
Similarity0.56
N#CCc1cc(O)cc2c1C(C1CC1)OC(c1ccc(O)cc1)=C2
C20H17NO3
MolWeight319.12
TPSA73.48
logP4.02
QED0.89
SAscore3.54
Similarity0.54
N#CCc1cc(O)cc2cc(C(=Cc3ccccc3O)c3ccc(O)cc3)oc12
C24H17NO4
MolWeight383.12
TPSA97.62
logP5.13
QED0.42
SAscore2.83
Similarity0.54
N#CCc1cc(O)cccc(-c2ccc(O)cc2)oc1N=C1C=C(O)C1
C20H16N2O4
MolWeight348.11
TPSA109.98
logP4.24
QED0.76
SAscore3.5
Similarity0.53
N#CCc1cc(O)cccc(-c2ccc(O)cc2)oc1N=CCc1cc(O)cc2cc(O)oc12
C26H20N2O6
MolWeight456.13
TPSA143.35
logP5.63
QED0.28
SAscore3.8
Similarity0.52
COC1=C(CC#N)C=C(O)C=c2cc(-c3ccc(O)cc3)oc2=C1
C19H15NO4
MolWeight321.1
TPSA86.62
logP2.38
QED0.91
SAscore3.56
Similarity0.51
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)265.27
???
Molecular Refractivity (MR)74.297
???
Volume230
???
Density1.153
???
pKa6.199
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot2
???
nRing3
???
MaxRing9
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers0
???
TPSA77.39
???
logS-4.364
???
logP3.577
???
Medicinal Chemistry
QED0.742
???
SAscore2.549
???
SCscore3.537
???
Fsp30.062
???
NPscore0.67
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.269
???
MDCK Permeability2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.590%
???
VD2.957
???
BBB Penetration--
???
Fu14.699%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL1.832
???
T1/20.598
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.511
???
IGC502.177
???
LC50FM5.765
???
LC50DM10.537
???
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 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???