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CC(=O)O[C@@]1(C)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
CC(=O)O[C@@]1(C)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
Optimized 10
O=C(O)[C@@H]1C[C@@H](O)[C@@H]2C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2C1(F)F
C16H22F2O10
MolWeight412.34
TPSA166.14
logP-1.99
QED0.3
SAscore5.09
Similarity0.64
CC(=O)O[C@@]1(C)CC2C=CN=C(OC3OC(CO)C(O)C(O)C3O)[SH]1O2
C15H23NO9S
MolWeight393.41
TPSA147.27
logP-1.33
QED0.29
SAscore6.24
Similarity0.5
CC[C@@]1(C)C[C@H](O)[C@@H]2C=CN=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2N1C(C)=O
C19H30N2O8
MolWeight414.46
TPSA152.28
logP-1.5
QED0.37
SAscore5.22
Similarity0.5
CC(=O)N[C@@H]1C[C@H](O)[C@@H]2CCCC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
C17H29NO8
MolWeight375.42
TPSA148.71
logP-2.14
QED0.33
SAscore4.59
Similarity0.44
CC(=O)[C@@]1(C)C[C@H](O)[CH]C=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C(C)C)O1
C20H31O9
MolWeight415.46
TPSA145.91
logP-0.44
QED0.4
SAscore5.5
Similarity0.43
CCS[C@@H]1[C@@H](O)C(C)=C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC)[C@H]1O
C16H28O8S
MolWeight380.46
TPSA128.84
logP-1.37
QED0.35
SAscore4.86
Similarity0.37
CC(C)O[C@@]1(C)CC(=O)Oc2cccc(OC3OC(CO)C(O)C(O)C3O)c21
C19H26O9
MolWeight398.41
TPSA134.91
logP-0.18
QED0.39
SAscore4.4
Similarity0.35
CC(=O)O[C@@]1(C)C[C@@H](O)[C@H](OC2OC(O)C(O)C2C=CC=C=S)O1
C15H20O8S
MolWeight360.38
TPSA114.68
logP-0.25
QED0.35
SAscore5.63
Similarity0.35
CCOC(=O)OC1(C)CC(=O)[C@@H]2C=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OC)[C@H]21
C18H26O9
MolWeight386.4
TPSA120.75
logP0.17
QED0.49
SAscore4.89
Similarity0.35
CC(C)N1C[C@H]2C[C@H](N3CCC[C@@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3)[C@@H](C)C21
C21H38N2O6
MolWeight414.54
TPSA105.86
logP-0.61
QED0.47
SAscore4.76
Similarity0.33
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)390.39
???
Molecular Refractivity (MR)86.64
???
Volume334
???
Density1.169
???
pKa5.992
???
Check Acidbase
???
nHA10
???
nHD5
???
nRot4
???
nRing3
???
MaxRing9
???
nHet10
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers10
???
TPSA155.14
???
logS-0.324
???
logP-2.008
???
Medicinal Chemistry
QED0.34
???
SAscore4.985
???
SCscore1.782
???
Fsp30.824
???
NPscore3.154
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.118
???
MDCK Permeability-3.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB17.366%
???
VD0.63
???
BBB Penetration-
???
Fu48.033%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.559
???
T1/20.809
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.38
???
IGC501.185
???
LC50FM4.552
???
LC50DM6.705
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???