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C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)c(OCC)c1
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)c(OCC)c1
Optimized 10
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)c(=O)o1
C27H24N2O5
MolWeight456.17
TPSA83.56
logP3.99
QED0.39
SAscore2.73
Similarity0.74
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)cn1
C27H25N3O3
MolWeight439.19
TPSA66.24
logP4.31
QED0.39
SAscore2.62
Similarity0.7
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2CC1=CC(=O)N(OCC)C1=O
C27H25N3O5
MolWeight471.18
TPSA90.73
logP3.74
QED0.37
SAscore3.17
Similarity0.65
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2CC1=CC(OC)OC1
C26H26N2O4
MolWeight430.19
TPSA62.58
logP3.92
QED0.42
SAscore3.53
Similarity0.64
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2CC1=CC(=O)OC1
C25H22N2O4
MolWeight414.16
TPSA70.42
logP3.74
QED0.45
SAscore2.85
Similarity0.62
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2CC1CN(CC)C1
C26H29N3O2
MolWeight415.23
TPSA47.36
logP4.38
QED0.54
SAscore2.68
Similarity0.6
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C[C@H]1CC[C@@H](CC)O1
C27H30N2O3
MolWeight430.23
TPSA53.35
logP5.18
QED0.49
SAscore3.45
Similarity0.58
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2CN1CCOC(OCC)C1
C27H31N3O4
MolWeight461.23
TPSA65.82
logP3.98
QED0.47
SAscore3.34
Similarity0.58
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C[C@@H]1COC(=O)O1
C24H22N2O5
MolWeight418.15
TPSA79.65
logP3.55
QED0.45
SAscore3.24
Similarity0.57
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C[C@@H]1OC(=O)N(CC#C)C1=O
C27H23N3O5
MolWeight469.16
TPSA90.73
logP3.35
QED0.49
SAscore3.58
Similarity0.55
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)482.58
???
Molecular Refractivity (MR)143.121
???
Volume451
???
Density1.07
???
pKa4.376
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot9
???
nRing4
???
MaxRing10
???
nHet6
???
fChar0
???
nRig25
???
Flexibility0.36
???
Stereo Centers0
???
TPSA62.58
???
logS-7.038
???
logP5.655
???
Medicinal Chemistry
QED0.288
???
SAscore2.526
???
SCscore4.536
???
Fsp30.267
???
NPscore-1.134
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.404
???
MDCK Permeability2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.401%
???
VD0.931
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.206
???
T1/20.936
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.444
???
IGC502.627
???
LC50FM5.914
???
LC50DM6.035
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???