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COc1ccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C)o3)ccc2c1
COc1ccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C)o3)ccc2c1
Optimized 10
COc1ccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C)n3C)ccc2c1
C23H22N4O2S
MolWeight418.52
TPSA69.04
logP4.68
QED0.46
SAscore2.06
Similarity0.75
COc1ccc2cc(-c3nnc(SCC(=O)NCCc4ccco4)o3)ccc2c1
C21H19N3O4S
MolWeight409.47
TPSA90.39
logP3.94
QED0.44
SAscore2.31
Similarity0.66
Cc1ccc2cc(-c3nnc(NC(=O)CSc4ccccc4N)o3)ccc2c1
C21H18N4O2S
MolWeight390.47
TPSA94.04
logP4.51
QED0.39
SAscore2.29
Similarity0.62
COc1ccc2cc(-c3nnc(CSc4ccccc4OC)o3)ccc2c1
C21H18N2O3S
MolWeight378.45
TPSA57.38
logP5.2
QED0.43
SAscore2.17
Similarity0.61
COc1ccc2cc(-c3nnc(SCC(=O)NC=CC=CO)o3)ccc2c1
C19H17N3O4S
MolWeight383.43
TPSA97.48
logP3.69
QED0.36
SAscore2.87
Similarity0.6
COc1ccc2cc(-c3noc(SCC(O)=Nc4ccccc4C)n3)ccc2c1
C22H19N3O3S
MolWeight405.48
TPSA80.74
logP5.59
QED0.26
SAscore2.58
Similarity0.58
Cc1ccc2cc(-c3nnc(SCC(O)=Nc4ccccc4CO)o3)ccc2c1
C22H19N3O3S
MolWeight405.48
TPSA91.74
logP5.07
QED0.26
SAscore2.61
Similarity0.57
COc1ccc2cc(-c3nnc(C(=O)NCc4ncccc4OC)o3)ccc2c1
C21H18N4O4
MolWeight390.4
TPSA99.37
logP3.23
QED0.54
SAscore2.38
Similarity0.54
COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4CO)o3)oc12
C20H17N3O5S
MolWeight411.44
TPSA110.62
logP3.71
QED0.44
SAscore2.4
Similarity0.53
COc1ccc2cc(-c3nnc(SCCCNC(=O)C4CCCC4)o3)ccc2c1
C22H25N3O3S
MolWeight411.53
TPSA77.25
logP4.69
QED0.43
SAscore2.27
Similarity0.51
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)405.48
???
Molecular Refractivity (MR)114.325
???
Volume352
???
Density1.152
???
pKa4.946
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot6
???
nRing4
???
MaxRing10
???
nHet7
???
fChar0
???
nRig23
???
Flexibility0.261
???
Stereo Centers0
???
TPSA77.25
???
logS-5.844
???
logP4.938
???
Medicinal Chemistry
QED0.458
???
SAscore2.066
???
SCscore3.7
???
Fsp30.136
???
NPscore-1.92
???
Lipinski RuleAccepted
???
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 Permeability0.773
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.403
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate-
???
Excretion
CL0.698
???
T1/20.836
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity-
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.411
???
IGC502.353
???
LC50FM5.774
???
LC50DM6.434
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 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---
???