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C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
Optimized 10
C[C@@H]1O[C@@H](Oc2ccc(O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C4=CC(=O)OC4)C3)cc2)C[C@H](O)[C@H]1O
C26H34O7
MolWeight458.23
TPSA94.45
logP2.39
QED0.65
SAscore4.48
Similarity0.38
CC1[C@@H](O[C@@H]2C[C@H](C)[C@@H](C)O2)CC[C@@]2(C)[C@H]1CC[C@H]2C1=CC(=O)OC1
C21H32O4
MolWeight348.23
TPSA44.76
logP2.97
QED0.72
SAscore4.67
Similarity0.34
C[C@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3C[C@H]4CC[C@@H]5c6ccccc6C3C[C@]54C)CC2)C[C@@H]1O
C27H38O4
MolWeight426.28
TPSA47.92
logP4.35
QED0.71
SAscore5.33
Similarity0.29
C[C@H]1O[C@H](O[C@H]2CC[C@H](O[C@H]3CCN(c4ccc(F)c(O)c4)C3=O)CC2)C[C@H](O)[C@@H]1O
C22H30FNO7
MolWeight439.2
TPSA108.69
logP2.01
QED0.64
SAscore4.28
Similarity0.27
C[C@@H]1[C@@H](O[C@H]2CC[C@H](O[C@@H]3C[C@H](O)[C@@H](C)O3)CC2)C[C@H](O)[C@@H]1c1ccc(O)cc1
C23H34O6
MolWeight406.24
TPSA88.38
logP3.18
QED0.7
SAscore4.44
Similarity0.26
C[C@H]1O[C@H](O[CH]CC[C@]2(C)[C@H](C3=CC(=O)OC3)C[C@H]2O)C[C@@H]1O
C17H25O6
MolWeight325.17
TPSA85.22
logP-0.39
QED0.57
SAscore5.15
Similarity0.26
C[C@H]1O[C@H](O[C@H]2CC[C@H](O[C@H]3CC[C@](C)(c4ccc(F)cc4)C3=O)CC2)C[C@@H]1O
C23H31FO5
MolWeight406.22
TPSA64.99
logP3.34
QED0.81
SAscore4.29
Similarity0.25
C[C@@H]1O[C@@H](OC2CCN(S(=O)(=O)c3ccc(O)c(OC(C)(C)C)c3)CC2)C[C@H](O)[C@H]1O
C21H33NO8S
MolWeight459.19
TPSA125.76
logP1.93
QED0.61
SAscore3.83
Similarity0.23
C[C@@H]1O[C@@H](O[C@H]2CC[C@H](c3ccc(C(F)(F)F)cc3)CC2)C[C@H](O)[C@H]1O
C19H25F3O4
MolWeight374.17
TPSA58.92
logP2.99
QED0.85
SAscore3.6
Similarity0.23
C[C@H]1C[C@@H](O[C@H]2CC[C@H](O)[C@@H]([C@@H]3CCN(CC(=O)O)C3=O)C2)O[C@@H]1C
C18H29NO6
MolWeight355.2
TPSA96.3
logP1.51
QED0.77
SAscore4.46
Similarity0.22
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)764.95
???
Molecular Refractivity (MR)191.221
???
Volume700
???
Density1.093
???
pKa7.565
???
Check Acidbase
???
nHA13
???
nHD5
???
nRot7
???
nRing8
???
MaxRing17
???
nHet13
???
fChar0
???
nRig44
???
Flexibility0.159
???
Stereo Centers20
???
TPSA182.83
???
logS-3.823
???
logP3.247
???
Medicinal Chemistry
QED0.188
???
SAscore5.984
???
SCscore2.3
???
Fsp30.927
???
NPscore2.197
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.395
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.573%
???
VD0.79
???
BBB Penetration---
???
Fu19.332%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL3.083
???
T1/20.063
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.272
???
IGC501.438
???
LC50FM5.527
???
LC50DM4.035
???
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 Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???