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CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
Optimized 10
CC[C@H]1OC(=O)C[C@@H](O)[C@H](OC[C@H]2O[C@H](C)[C@@H](C)[C@@H](O)[C@@H]2OC)[C@H]1c1cc(C)ccc1N(C)C
C26H41NO7
MolWeight479.29
TPSA97.69
logP2.67
QED0.58
SAscore4.8
Similarity0.31
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC[C@H]2O[C@H](C)[C@@H](O)[C@@H](C)[C@@H]2OC)[C@@H]1/C=C/C(C)=O
C23H38O8
MolWeight442.26
TPSA111.52
logP1.72
QED0.45
SAscore5.03
Similarity0.31
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1c1ccco1
C21H33NO6
MolWeight395.23
TPSA81.37
logP2.46
QED0.77
SAscore4.67
Similarity0.28
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC[C@@H]2O[C@H](C)[C@@H](O)[C@H](C)[C@H]2OC)/C1=C\c1ccccc1
C26H38O7
MolWeight462.26
TPSA94.45
logP3.58
QED0.63
SAscore4.81
Similarity0.28
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)C(=O)O1
C14H22O7
MolWeight302.14
TPSA102.29
logP0.1
QED0.71
SAscore4.66
Similarity0.25
CC[C@H]1OC(=O)C[C@@H](O)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](C)O2)[C@H]1c1ccccc1
C20H28O6
MolWeight364.19
TPSA85.22
logP1.28
QED0.8
SAscore4.41
Similarity0.25
CC[C@H]1OC(=O)C[C@@H](O)[C@H](OC[C@H]2CN(C)C(=O)[C@H](C)C[C@@H]2C)[C@H]1Oc1ccccc1
C24H35NO6
MolWeight433.25
TPSA85.3
logP3.24
QED0.69
SAscore4.49
Similarity0.25
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC[CH]CN(C)C(=O)C(C)(C)OC)[C@@H]1c1ccc(F)cc1
C25H37FNO6
MolWeight466.26
TPSA85.3
logP2.69
QED0.44
SAscore4.6
Similarity0.24
CC[C@H]1OC(=O)C[C@@H](O)[C@H](OC[C@H]2CN(C)C(=O)[C@H](C)CN2C)[C@H]1c1cc(C)cc(OC)c1
C25H38N2O6
MolWeight462.27
TPSA88.54
logP2.42
QED0.65
SAscore4.57
Similarity0.24
CC[C@H]1OC(=O)C[C@@H](O)[C@H](O[C@H]2C[C@H](C)OC(C)(C)[C@@H]2C)[C@H]1/C=C(\C)OC
C21H36O6
MolWeight384.25
TPSA74.22
logP3.31
QED0.58
SAscore5.05
Similarity0.23
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)916.11
???
Molecular Refractivity (MR)230.338
???
Volume858
???
Density1.068
???
pKa6.915
???
Check Acidbase
???
nHA18
???
nHD5
???
nRot13
???
nRing4
???
MaxRing16
???
nHet18
???
fChar0
???
nRig37
???
Flexibility0.351
???
Stereo Centers21
???
TPSA238.67
???
logS-4.934
???
logP1.834
???
Medicinal Chemistry
QED0.131
???
SAscore6.851
???
SCscore2.956
???
Fsp30.848
???
NPscore1.917
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.132
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor--
???
Pgp-substrate+++
???
HIA-
???
F20%--
???
F30%--
???
Distribution
PPB64.291%
???
VD0.749
???
BBB Penetration---
???
Fu12.102%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL3.361
???
T1/20.0
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.012
???
IGC501.516
???
LC50FM5.679
???
LC50DM3.047
???
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 Rule6 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???