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C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1cccc(OCCO)c1
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1cccc(OCCO)c1
Optimized 10
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1cccc(OCCO)c1
C29H28N2O3S
MolWeight484.18
TPSA56.51
logP5.84
QED0.23
SAscore2.68
Similarity1.0
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1cccc(CO)n1
C27H25N3O2S
MolWeight455.17
TPSA60.17
logP5.38
QED0.29
SAscore2.82
Similarity0.73
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2CC1=CC=CC(OCCO)C1O
C29H30N2O4S
MolWeight502.19
TPSA76.74
logP5.09
QED0.32
SAscore4.03
Similarity0.68
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2CC1=CC=N1
C24H21N3OS
MolWeight399.14
TPSA39.41
logP5.63
QED0.4
SAscore3.02
Similarity0.67
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2CC(O)CO
C23H24N2O3S
MolWeight408.15
TPSA67.51
logP3.44
QED0.46
SAscore3.18
Similarity0.65
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2CC1=CCCO1
C25H24N2O2S
MolWeight416.16
TPSA36.28
logP6.01
QED0.37
SAscore3.09
Similarity0.63
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nn2CCOCCO
C23H26N2O3
MolWeight378.19
TPSA56.51
logP4.06
QED0.45
SAscore2.52
Similarity0.58
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2C[C@@H]1CCOC1
C25H26N2O2S
MolWeight418.17
TPSA36.28
logP5.08
QED0.39
SAscore3.22
Similarity0.58
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2CN1CCOC1
C24H25N3O2S
MolWeight419.17
TPSA39.52
logP4.41
QED0.42
SAscore2.93
Similarity0.58
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2CC(=O)N1CCOCC1
C26H27N3O3S
MolWeight461.18
TPSA56.59
logP4.14
QED0.4
SAscore2.73
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)484.62
???
Molecular Refractivity (MR)142.545
???
Volume440
???
Density1.101
???
pKa4.701
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot9
???
nRing4
???
MaxRing10
???
nHet6
???
fChar0
???
nRig25
???
Flexibility0.36
???
Stereo Centers0
???
TPSA56.51
???
logS-7.425
???
logP5.988
???
Medicinal Chemistry
QED0.234
???
SAscore2.685
???
SCscore4.692
???
Fsp30.241
???
NPscore-1.15
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.298
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.234
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL1.334
???
T1/20.995
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.265
???
IGC502.641
???
LC50FM5.844
???
LC50DM5.758
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???