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CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
Optimized 10
CC(=O)N[C@H]1O[C@@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)C[C@@H]1O
C17H17NO8
MolWeight363.1
TPSA135.3
logP0.02
QED0.67
SAscore3.86
Similarity0.7
CC(=O)N[C@@H]1[C@@H]([C@H](O)c2ccccc2)O[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)C[C@H]1O
C25H25NO9
MolWeight483.15
TPSA155.53
logP1.99
QED0.38
SAscore4.04
Similarity0.69
CC(=O)N[C@H]1[C@H](O)CO[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@@H]1[C@H](O)C(O)CO
C20H25NO9
MolWeight423.15
TPSA158.69
logP-0.57
QED0.37
SAscore4.27
Similarity0.64
CC[C@@H]1[C@H](NC(C)=O)[C@@H](O)C[C@]1(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)O
C20H23NO7
MolWeight389.15
TPSA126.07
logP1.15
QED0.66
SAscore4.04
Similarity0.63
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2cc3cc(C)ccc3o2)(C(=O)O)O[C@H]1[C@H](O)CO
C19H23NO9
MolWeight409.14
TPSA158.69
logP0.59
QED0.44
SAscore4.32
Similarity0.58
CC(=O)N[C@@H]1[C@@H](O)CN(Oc2ccc3c(C)cc(=O)oc3c2)[C@@H]1[C@H](O)C(=O)O
C18H20N2O8
MolWeight392.12
TPSA149.54
logP-0.6
QED0.49
SAscore4.22
Similarity0.57
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)c[nH]c3c2)(C(=O)O)O[C@H]1C(C)C
C20H26N2O6
MolWeight390.18
TPSA120.88
logP2.43
QED0.62
SAscore4.02
Similarity0.56
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)coc3c2)(C(=O)O)O[C@H]1C1CC1
C20H23NO7
MolWeight389.15
TPSA118.23
logP2.25
QED0.72
SAscore4.1
Similarity0.55
CC(=O)N[C@@H]1C(c2ccccc2)[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)C[C@H]1O
C24H23NO7
MolWeight437.15
TPSA126.07
logP2.11
QED0.52
SAscore3.87
Similarity0.55
CC(=O)N[C@H]1C(F)=C[C@@](Oc2ccc3c(C)cc(=O)oc3c2)(C(C)C)C[C@@H]1O
C21H24FNO5
MolWeight389.16
TPSA88.77
logP2.98
QED0.79
SAscore4.18
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)467.14
???
Molecular Refractivity (MR)110.42
???
Volume435.34
???
Density1.07
???
Check Acidacid
???
nHA10
???
nHD6
???
nRot8
???
nRing3
???
MaxRing10
???
nHet12
???
fChar0
???
nRig20
???
Flexibility0.4
???
Stereo Centers6
???
TPSA195.99
???
logS-1.824
???
logP-0.668
???
Medicinal Chemistry
QED0.26
???
SAscore4.26
???
SCscore3.424
???
Fsp30.48
???
NPscore0.81
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.661
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB50.042%
???
VD0.391
???
BBB Penetration---
???
Fu46.048%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL3.395
???
T1/20.139
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.194
???
IGC502.609
???
LC50FM4.424
???
LC50DM6.03
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???