BackBack |Pangu Molecule Optimizer
CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C.[Na+].[Na+]
CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C.[Na+].[Na+]
Optimized 10
Cc1cc2c([n+](C)c1)C1CN(C[C@@H]3[C@]1(C)CC(=O)[C@@H]1C(C)(C)[C@H](OC(=O)CCC(=O)[O-])CC[C@]13C)C2=O
C29H38N2O6
MolWeight510.63
TPSA107.69
logP1.85
QED0.45
SAscore6.03
Similarity0.4
CC(C)C1=CC(N(C)C)=NC(C(=O)OC2=CC(=O)[C@H]3C(C)(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]23C)=CN1
C27H36N3O7-
MolWeight514.6
TPSA137.43
logP1.82
QED0.5
SAscore5.15
Similarity0.35
CC(C)(C)OC(=O)[C@]1(OC(=O)O)CC(=O)[C@@H]2[C@@]3(C)CC[C@H](C(=O)OCCC(=O)O)C(C)(C)[C@@H]3CC[C@]21C
C27H40O10
MolWeight524.61
TPSA153.5
logP4.23
QED0.38
SAscore4.74
Similarity0.34
CN[C@@H](C)C(=O)CC[C@@]1(C)[C@@H]([C@@]2(C)CCN(C(=O)C(=O)[O-])C[C@H]2C)C(=O)C=C2CCCCC21C
C27H41N2O5-
MolWeight473.63
TPSA106.61
logP2.28
QED0.59
SAscore5.04
Similarity0.31
CC[C@@]1(C(=O)Oc2cn[nH]c2)CC[C@H]2C(C)(C)C(OC(=O)CN3CC[C@@](C)(C(=O)[O-])C(F)(F)C3C)C[C@@]21O
C26H36F2N3O7-
MolWeight540.58
TPSA144.88
logP1.68
QED0.49
SAscore5.52
Similarity0.3
C[C@H]1C(C(=O)c2ccccc2)CC[C@@]2(C)C1CCN2CC(=O)C1=CC(=O)[C@@H]2C[C@@](C)(C(=O)[O-])C[C@@H](C)[C@]2(C)C1
C33H42NO5-
MolWeight532.7
TPSA94.58
logP4.27
QED0.51
SAscore5.33
Similarity0.3
C[C@@H]1CCCC[C@@H]1C(=O)O[C@@H]1C[C@H]2C(=O)C[C@H](C(=O)CCC3(C)CC3)C[C@]2(C)[C@@]1(C)C=O
C27H40O5
MolWeight444.61
TPSA77.51
logP5.08
QED0.4
SAscore4.99
Similarity0.3
C=C[C@@]1(C)CCN(C(=O)CCC(=O)OC)C[C@@H]1C(=O)C1=C[C@@]2(C)CCC(=O)[C@](C)(C(=O)[O-])C[C@@H]2[C@@H]1C
C28H38NO7-
MolWeight500.61
TPSA120.88
logP2.26
QED0.3
SAscore5.19
Similarity0.29
CC(F)(F)C(=O)N[C@@H]1NCC([C]2CCC(=O)[C@H]3[C@@]2(C)CC[C@@H](OC(=O)CCC(=O)O)[C@@]3(C)[O-])CN1O
C23H33F2N3O8-
MolWeight517.53
TPSA168.33
logP0.2
QED0.34
SAscore5.38
Similarity0.28
COc1c[nH]c(C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)CC[C@@H](OC(CC(=O)O)C(=O)[O-])C[C@H]34)C2)c1
C26H36NO8-
MolWeight490.57
TPSA137.98
logP2.93
QED0.53
SAscore4.95
Similarity0.27
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)614.73
???
Molecular Refractivity (MR)148.557
???
Volume539
???
Density1.141
???
pKa5.242
???
Check Acidacid
???
nHA7
???
nHD0
???
nRot5
???
nRing5
???
MaxRing22
???
nHet9
???
fChar0
???
nRig30
???
Flexibility0.167
???
Stereo Centers9
???
TPSA123.63
???
logS-2.777
???
logP-1.833
???
Medicinal Chemistry
QED0.264
???
SAscore5.51
???
SCscore3.581
???
Fsp30.824
???
NPscore2.34
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.086
???
MDCK Permeability-3.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB61.565%
???
VD0.372
???
BBB Penetration---
???
Fu34.208%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.695
???
T1/20.023
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.017
???
IGC501.39
???
LC50FM5.114
???
LC50DM4.782
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???