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Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
Optimized 10
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cncs3)nc12
C22H28N6O3S2
MolWeight488.17
TPSA94.92
logP2.0
QED0.58
SAscore3.53
Similarity0.76
Cc1cc2c(C)c(CN3CCN(C(=O)[C@H](C)O)CC3)sc2c(N2CCOCC2)n1
C21H30N4O3S
MolWeight418.2
TPSA69.14
logP1.48
QED0.82
SAscore3.22
Similarity0.64
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2cnc(N3CCOCC3)nc12
C19H27N5O3S
MolWeight405.18
TPSA82.03
logP0.67
QED0.81
SAscore3.22
Similarity0.64
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1=NC=2N1CCOCC1
C18H26N4O3S
MolWeight378.17
TPSA68.61
logP0.21
QED0.74
SAscore3.6
Similarity0.57
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(-c3cccnc3)nc(N)nc12
C20H24N6O2S
MolWeight412.17
TPSA108.47
logP1.17
QED0.67
SAscore3.24
Similarity0.54
Cc1c(CN2CCN(C(=O)N(C)C)CC2)sc2c(N3CCOCC3)nc(-c3cnccn3)cc12
C24H31N7O2S
MolWeight481.23
TPSA77.93
logP1.78
QED0.57
SAscore2.98
Similarity0.52
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(-c3ccccc3)nc(N)nc12
C21H25N5O2S
MolWeight411.17
TPSA95.58
logP1.97
QED0.68
SAscore3.08
Similarity0.52
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2cnc(-c3cnccn3)nc12
C19H22N6O2S
MolWeight398.15
TPSA95.34
logP1.35
QED0.71
SAscore3.31
Similarity0.51
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(C(C)(C)C)nc(-c3cnco3)nc12
C22H29N5O3S
MolWeight443.2
TPSA95.59
logP3.16
QED0.66
SAscore3.65
Similarity0.51
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(O)ncnc12
C15H20N4O3S
MolWeight336.13
TPSA89.79
logP0.92
QED0.86
SAscore3.35
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)498.22
???
Molecular Refractivity (MR)134.16
???
Volume475.34
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Density1.05
???
Check Acidbase
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nHA11
???
nHD2
???
nRot6
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nRing5
???
MaxRing9
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nHet12
???
fChar0
???
nRig29
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Flexibility0.21
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Stereo Centers1
???
TPSA133.83
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logS-3.454
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logP1.061
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Medicinal Chemistry
QED0.52
???
SAscore3.45
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SCscore5.0
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Fsp30.52
???
NPscore-1.49
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
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Golden TriangleAccepted
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PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability0.57
???
MDCK Permeability-0.0
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Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%++
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F30%+++
???
Distribution
PPB94.523%
???
VD0.865
???
BBB Penetration---
???
Fu40.421%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
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CYP3A4 substrate---
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Excretion
CL6.862
???
T1/20.038
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization---
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Carcinogencity---
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Eye Corrosion---
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Eye Irritation---
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Environmental Toxicity
Bioconcentration Factors0.952
???
IGC502.603
???
LC50FM4.573
???
LC50DM6.328
???
Tox21 Pathway
NR-AR---
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NR-AR-LBD---
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NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
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SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule2 alert(s)
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Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???