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COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](O)[C@H](C2)N1C)OCO5
COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](O)[C@H](C2)N1C)OCO5
Optimized 10
COc1c(C)cc2c(c1O)[C@@H]1[CH]Cc3c(OC(C)=O)c(C)cc(OCO)c3[C@H](CNC(=O)/C=C/c3ccco3)N1C2
C31H33N2O8
MolWeight561.22
TPSA130.7
logP3.78
QED0.16
SAscore4.44
Similarity0.43
COc1c(C)cc2c(c1O)[C@@H]1[CH]Cc3c(OC(C)=O)ccc(c3[C@H](C)N1C(=O)NCC(F)(F)F)C2
C25H26F3N2O5
MolWeight491.18
TPSA88.1
logP4.34
QED0.48
SAscore4.89
Similarity0.37
COc1c(C)cc2c(c1O)[C@@H]1[CH]Cc3c(OC(C)=O)c(C)cc(c3[C@H]1CNC(=O)CC(F)(F)F)O2
C25H25F3NO6
MolWeight492.16
TPSA94.09
logP4.63
QED0.46
SAscore4.88
Similarity0.37
COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3CC(CNC(=O)C(F)(F)F)=C(C)[C@H]([C@@H]1C2)N3C
C21H25F3N2O3
MolWeight410.18
TPSA61.8
logP3.13
QED0.75
SAscore5.14
Similarity0.36
COc1c(C)cc2c(c1O)[C@@H]1[C@H]3COc4cc(C)c(OC(C)=O)c(c4[C@H](O)N1C[C@H]2OC)C3
C25H29NO7
MolWeight455.19
TPSA97.69
logP3.67
QED0.54
SAscore5.58
Similarity0.36
COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)ccc(F)c4[C@@H](C2)CN1C3(C)C
C25H28FNO4
MolWeight425.2
TPSA59.0
logP4.6
QED0.57
SAscore5.25
Similarity0.35
COc1c(C)ccc([CH][C@@H]2CC(OC(C)=O)=C(CNC(=O)/C=C/c3ccc(F)c(O)c3)N2)c1O
C25H26FN2O6
MolWeight469.18
TPSA117.12
logP2.96
QED0.35
SAscore3.87
Similarity0.34
COc1c(C)ccc([CH][C@@H]2Cc3c(OC(C)=O)c(C)cc(O)c3[C@H](CNC(=O)[C@@H](O)C3CC3)N2)c1O
C27H33N2O7
MolWeight497.23
TPSA137.35
logP2.47
QED0.28
SAscore4.45
Similarity0.34
COc1c(C)cc2c(c1O)[C@@H]1[CH]Cc3c(OC(C)=O)c(C)cc(c3N1C(=O)NCC1CC1)O2
C25H27N2O6
MolWeight451.19
TPSA97.33
logP4.9
QED0.53
SAscore4.53
Similarity0.34
CCc1ccc(OC(C)=O)c2c1[C@H](O)N(C(=O)/C=C/C(F)(F)F)[C@H]([CH]c1ccc(C)c(OC)c1O)C2
C26H27F3NO6
MolWeight506.18
TPSA96.3
logP4.06
QED0.34
SAscore4.3
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)709.72
???
Molecular Refractivity (MR)177.569
???
Volume600
???
Density1.183
???
pKa4.489
???
Check Acidbase
???
nHA10
???
nHD3
???
nRot6
???
nRing7
???
MaxRing23
???
nHet14
???
fChar0
???
nRig38
???
Flexibility0.158
???
Stereo Centers5
???
TPSA130.03
???
logS-3.713
???
logP4.718
???
Medicinal Chemistry
QED0.188
???
SAscore5.464
???
SCscore4.965
???
Fsp30.405
???
NPscore0.926
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.304
???
MDCK Permeability-8.0e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB92.366%
???
VD0.708
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL3.28
???
T1/20.867
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.585
???
IGC501.904
???
LC50FM6.181
???
LC50DM4.99
???
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 Rule8 alert(s)
???
Aquatic Toxicity Rule4 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???