BackBack |Pangu Molecule Optimizer
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
Optimized 10
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)=C(F)S1=O)C1CCCCC1
C26H32F2N4O4S
MolWeight534.21
TPSA107.94
logP3.17
QED0.5
SAscore4.28
Similarity0.73
CN[C@@H](C)C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1
C18H20FN3O2S
MolWeight361.13
TPSA62.3
logP2.62
QED0.83
SAscore3.1
Similarity0.67
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccs2)cs1)C1CC1
C21H26N4O3S2
MolWeight446.14
TPSA91.4
logP2.54
QED0.61
SAscore3.66
Similarity0.65
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccs2)cs1)C1CCC1
C21H28N4O2S2
MolWeight432.17
TPSA74.33
logP2.98
QED0.7
SAscore3.56
Similarity0.59
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(s1)CC2)C1CCCC1
C20H30N4O2S
MolWeight390.21
TPSA74.33
logP1.8
QED0.78
SAscore3.65
Similarity0.57
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)c1ccccc1F)C1CCCC1
C22H30FN3O3
MolWeight403.23
TPSA78.51
logP1.84
QED0.68
SAscore3.33
Similarity0.57
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC(c2ccc(F)cc2)C1)C1CCCC1
C21H30FN3O2
MolWeight375.23
TPSA61.44
logP2.43
QED0.8
SAscore3.24
Similarity0.56
CN[C@@H](C)C(=O)N[C@H](C(=O)c1nc(-c2ccc(F)cc2)cs1)C1CCCC1
C20H24FN3O2S
MolWeight389.16
TPSA71.09
logP3.03
QED0.71
SAscore3.24
Similarity0.55
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(F)ccc1C)C1CCC1
C20H29FN4O2
MolWeight376.23
TPSA74.33
logP1.81
QED0.75
SAscore3.64
Similarity0.54
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)c1ncc(F)cc1CO)C1CCCC1
C22H31FN4O4
MolWeight434.23
TPSA111.63
logP0.93
QED0.53
SAscore3.75
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)500.64
???
Molecular Refractivity (MR)132.662
???
Volume451
???
Density1.11
???
pKa5.7
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot8
???
nRing4
???
MaxRing6
???
nHet9
???
fChar0
???
nRig25
???
Flexibility0.32
???
Stereo Centers3
???
TPSA91.4
???
logS-4.138
???
logP3.85
???
Medicinal Chemistry
QED0.538
???
SAscore3.558
???
SCscore4.999
???
Fsp30.538
???
NPscore-0.642
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.94
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.919%
???
VD0.934
???
BBB Penetration---
???
Fu5.741%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL1.333
???
T1/20.724
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.512
???
IGC502.152
???
LC50FM6.316
???
LC50DM6.972
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???