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COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
Optimized 10
CN=C(N=C(C)O)SC=Cc1cc2c(OCc3csc(-c4ccc(C(=O)N(C)C)cc4)n3)cc(OC)cc2o1
C28H28N4O5S2
MolWeight564.15
TPSA109.75
logP5.26
QED0.19
SAscore3.42
Similarity0.56
COC(=O)c1ccc(-c2nc(COc3cc(OC)nc4oc(-c5nn(C)[nH]5)cc34)cs2)cc1
C22H19N5O5S
MolWeight465.11
TPSA117.29
logP4.41
QED0.36
SAscore3.09
Similarity0.53
COC(=O)c1ccc(-c2nc(COc3cc(OC)oc4nc(N(C)C)cc3-4)cs2)cc1
C22H21N3O5S
MolWeight439.12
TPSA86.92
logP4.36
QED0.39
SAscore2.8
Similarity0.5
COc1ccc(-c2nc(COc3cc(OC)c4nn(C)c(C)cc3-4)cs2)cc1
C21H21N3O3S
MolWeight395.13
TPSA58.4
logP4.51
QED0.48
SAscore2.44
Similarity0.45
COc1ccc(-c2nc(COc3cc(OC)n4c3cc(C(=O)O)n4C)cs2)cc1
C20H19N3O5S
MolWeight413.1
TPSA87.22
logP3.54
QED0.5
SAscore2.95
Similarity0.44
COC(=O)c1ccc(-c2nc(COC3=C4C=C(N(C)C)NN=C4OC(OC)=C3)cs2)cc1
C22H22N4O5S
MolWeight454.13
TPSA94.51
logP3.61
QED0.64
SAscore3.49
Similarity0.43
COC(=O)c1ccc(-c2nc(COc3cc(OC)nnn4c(C(=O)O)cc3-4)cs2)cc1
C20H16N4O6S
MolWeight440.08
TPSA125.66
logP3.15
QED0.43
SAscore2.72
Similarity0.43
COc1cc(OCc2csc(C(C)(C)C)n2)c2cc(C3=CN=N3)oc2c1
C19H19N3O3S
MolWeight369.11
TPSA69.21
logP5.23
QED0.59
SAscore3.07
Similarity0.42
COC(=O)c1ccc(-c2nc(COC3=CC=C(C=Cn4nc(C)sc4=O)OC(OC)=C3)cs2)cc1
C24H21N3O6S2
MolWeight511.09
TPSA101.77
logP4.3
QED0.41
SAscore3.66
Similarity0.41
COC1=CC(OCc2csc(-c3ccc(OC)cc3)n2)=CC=C(C(C)C)N=N1
C21H23N3O3S
MolWeight397.15
TPSA65.3
logP5.75
QED0.6
SAscore3.24
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)561.65
???
Molecular Refractivity (MR)149.076
???
Volume462
???
Density1.216
???
pKa4.721
???
Check Acidbase
???
nHA11
???
nHD0
???
nRot8
???
nRing6
???
MaxRing9
???
nHet12
???
fChar0
???
nRig31
???
Flexibility0.258
???
Stereo Centers0
???
TPSA104.22
???
logS-4.751
???
logP5.626
???
Medicinal Chemistry
QED0.236
???
SAscore3.062
???
SCscore4.783
???
Fsp30.185
???
NPscore-1.45
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.446
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.61
???
BBB Penetration---
???
Fu2.887%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate-
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL2.087
???
T1/20.99
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.57
???
IGC502.411
???
LC50FM5.965
???
LC50DM6.007
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???