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COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
Optimized 10
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3ccco3)cc2)cc1
C23H23NO7
MolWeight425.15
TPSA98.44
logP3.65
QED0.52
SAscore2.24
Similarity0.68
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCCN=C(O)c3ccccc3)cc2)cc1
C27H28N2O7
MolWeight492.19
TPSA117.89
logP3.95
QED0.22
SAscore2.41
Similarity0.67
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3ncon3)cc2)cc1
C21H21N3O7
MolWeight427.14
TPSA124.22
logP2.48
QED0.52
SAscore2.52
Similarity0.64
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nnon3)cc2)cc1
C20H20N4O7
MolWeight428.13
TPSA137.11
logP1.82
QED0.51
SAscore2.71
Similarity0.62
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCC3C(=O)c4ccoc43)cc2)cc1
C24H21NO8
MolWeight451.13
TPSA115.51
logP2.77
QED0.52
SAscore3.13
Similarity0.59
COc1ccc(OC(=O)NCCc2nc(-c3ccccc3)oc2C)cc1
C20H20N2O4
MolWeight352.14
TPSA73.59
logP4.04
QED0.73
SAscore2.02
Similarity0.56
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCC[C@@H]3OCCC(C)(C)O3)cc2)cc1
C25H31NO8
MolWeight473.2
TPSA103.76
logP3.81
QED0.55
SAscore3.11
Similarity0.55
COc1ccc(OC(=O)N(O)Cc2ccc(OCCc3nnoc3C(=O)O)cc2)cc1
C20H19N3O8
MolWeight429.12
TPSA144.45
logP2.68
QED0.38
SAscore2.82
Similarity0.55
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(C)C)nc2)cc1
C21H26N2O6
MolWeight402.18
TPSA98.19
logP2.91
QED0.65
SAscore2.3
Similarity0.5
COc1ccc(OC(=O)N(CCc2nc(C)oc2C)CC(=O)O)cc1
C17H20N2O6
MolWeight348.13
TPSA102.1
logP1.97
QED0.82
SAscore2.43
Similarity0.5
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)516.55
???
Molecular Refractivity (MR)139.381
???
Volume463
???
Density1.116
???
pKa4.625
???
Check Acidacid
???
nHA7
???
nHD1
???
nRot11
???
nRing4
???
MaxRing6
???
nHet9
???
fChar0
???
nRig25
???
Flexibility0.44
???
Stereo Centers0
???
TPSA111.33
???
logS-5.124
???
logP5.366
???
Medicinal Chemistry
QED0.283
???
SAscore2.4
???
SCscore4.145
???
Fsp30.207
???
NPscore-0.962
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.318
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.214
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL1.182
???
T1/20.991
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.229
???
IGC502.564
???
LC50FM5.782
???
LC50DM5.68
???
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 Rule2 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???