BackBack |Pangu Molecule Optimizer
COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1
COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1
Optimized 10
COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1cccs1
C21H21N3O5S3
MolWeight491.06
TPSA100.38
logP3.21
QED0.39
SAscore3.33
Similarity0.67
COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccco1
C21H21N3O6S2
MolWeight475.09
TPSA113.52
logP2.77
QED0.4
SAscore3.48
Similarity0.67
COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2-c1ccc(O)cc1
C23H23N3O4S
MolWeight437.14
TPSA86.47
logP3.36
QED0.49
SAscore3.15
Similarity0.63
COc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)C1CC1
C20H23N3O5S2
MolWeight449.11
TPSA100.38
logP2.8
QED0.55
SAscore3.41
Similarity0.61
COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2C(=O)C1CC1
C21H23N3O4S
MolWeight413.14
TPSA83.31
logP2.74
QED0.62
SAscore3.27
Similarity0.55
COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2[C@@H]1CC1CO
C21H25N3O4S
MolWeight415.16
TPSA86.47
logP2.47
QED0.64
SAscore3.9
Similarity0.54
COc1cnc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2-c1ccccc1
C22H22N4O3S
MolWeight422.14
TPSA79.13
logP3.01
QED0.47
SAscore3.21
Similarity0.5
COC(=O)CS(=O)(=O)n1c(S(=O)Cc2nc3c(C)ccnc3[nH]2)nc2cc(OC)ccc21
C19H19N5O6S2
MolWeight477.08
TPSA146.13
logP1.27
QED0.39
SAscore3.69
Similarity0.47
COc1ccc2c(c1)nc(C)n2S(=O)Cc1ncc(C)c(OCC(=O)O)n1
C17H18N4O5S
MolWeight390.1
TPSA116.43
logP1.16
QED0.65
SAscore3.56
Similarity0.45
COc1ccc(CS(=O)(=O)n2c(C)nc3cc(OC)ccc32)cc1
C17H18N2O4S
MolWeight346.1
TPSA70.42
logP2.5
QED0.71
SAscore2.25
Similarity0.45
Total 287709 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)559.62
???
Molecular Refractivity (MR)138.817
???
Volume464
???
Density1.206
???
pKa3.045
???
Check Acidacid
???
nHA10
???
nHD1
???
nRot10
???
nRing4
???
MaxRing9
???
nHet13
???
fChar0
???
nRig26
???
Flexibility0.385
???
Stereo Centers1
???
TPSA146.91
???
logS-4.454
???
logP3.074
???
Medicinal Chemistry
QED0.307
???
SAscore3.269
???
SCscore4.557
???
Fsp30.24
???
NPscore-0.951
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.215
???
MDCK Permeability-3.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB80.627%
???
VD0.095
???
BBB Penetration---
???
Fu4.201%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL1.411
???
T1/20.971
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.296
???
IGC502.067
???
LC50FM5.504
???
LC50DM5.595
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???