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CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
Optimized 10
CNc1nc(Nc2ccc(S(=O)(=O)NC)cc2)ncc1C(F)(F)F
C13H14F3N5O2S
MolWeight361.08
TPSA96.01
logP1.91
QED0.76
SAscore2.35
Similarity0.69
CNS(=O)(=O)c1ccc(Nc2cc(Cl)c(N[C@@H]3CCC[C@H]3N(C)C)cn2)cc1
C19H26ClN5O2S
MolWeight423.15
TPSA86.36
logP2.61
QED0.63
SAscore3.32
Similarity0.63
CNS(=O)(=O)c1ccc(Nc2ncc(N(C)C)c(N[C@@H]3CCCC3=O)n2)cc1
C18H24N6O3S
MolWeight404.16
TPSA116.32
logP1.44
QED0.64
SAscore3.14
Similarity0.58
CNS(=O)(=O)c1ccc(Nc2cc(N[C@@H]3CCCN3C)c(C(F)(F)F)cn2)cc1
C18H22F3N5O2S
MolWeight429.14
TPSA86.36
logP2.68
QED0.65
SAscore3.23
Similarity0.56
CNS(=O)(=O)c1ccc(Nc2ncc(C3CC3)c(C)n2)cc1
C15H18N4O2S
MolWeight318.12
TPSA83.98
logP2.67
QED0.88
SAscore2.3
Similarity0.54
CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c3c2CCC[CH]N3)cc1
C17H18F3N4O2S
MolWeight399.11
TPSA83.12
logP2.19
QED0.73
SAscore3.02
Similarity0.52
CNS(=O)(=O)c1ccc(Nc2ncc([C@H]3CCC[C@@H]3C)cn2)cc1
C17H22N4O2S
MolWeight346.15
TPSA83.98
logP2.59
QED0.87
SAscore3.09
Similarity0.51
CNS(=O)(=O)c1ccc(Nc2ncc(N[C@H]3[CH]CCC3)c(OC)n2)cc1
C17H22N5O3S
MolWeight376.14
TPSA105.24
logP2.28
QED0.68
SAscore3.33
Similarity0.51
CNS(=O)(=O)c1ccc(N[C@@H]2CCC[C@H]2C(C)(F)F)cc1
C14H20F2N2O2S
MolWeight318.12
TPSA58.2
logP2.83
QED0.88
SAscore3.16
Similarity0.51
CNS(=O)(=O)c1ccc(Nc2ncc(C(C)C)c(N3CCC[C@H]3F)n2)cc1
C18H24FN5O2S
MolWeight393.16
TPSA87.22
logP2.96
QED0.73
SAscore3.19
Similarity0.51
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)458.51
???
Molecular Refractivity (MR)111.741
???
Volume384
???
Density1.194
???
pKa4.535
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot7
???
nRing3
???
MaxRing6
???
nHet12
???
fChar0
???
nRig19
???
Flexibility0.368
???
Stereo Centers2
???
TPSA99.25
???
logS-4.94
???
logP3.042
???
Medicinal Chemistry
QED0.587
???
SAscore3.374
???
SCscore4.973
???
Fsp30.474
???
NPscore-1.393
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.736
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.379%
???
VD1.928
???
BBB Penetration---
???
Fu21.353%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.142
???
T1/20.637
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.623
???
IGC501.907
???
LC50FM6.396
???
LC50DM7.434
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???