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CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1O
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1O
Optimized 10
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O[C@H]3CCC(=O)[C@@H](C)O3)[C@H](C)O2)c2cccc(O)c2NC1=O
C23H31NO8
MolWeight449.2
TPSA123.55
logP2.44
QED0.59
SAscore4.95
Similarity0.4
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O[C@H]3CCC(=O)[C@H](C)O3)[C@H](O)C2)c2c(cccc2N(C)C)C1=O
C25H35NO7
MolWeight461.24
TPSA105.53
logP2.37
QED0.67
SAscore4.97
Similarity0.4
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O[C@H]3CCC(=O)[C@@H](C)O3)[C@H](C)O2)C=C(N(C)C)C1=O
C21H33NO7
MolWeight411.23
TPSA94.53
logP1.27
QED0.7
SAscore5.21
Similarity0.35
CC[C@@]1(O)C[C@@H]2O[C@H]3C[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](O)C3CN(C)c3c(O)ccc(c32)O1
C24H33NO8
MolWeight463.22
TPSA117.92
logP2.33
QED0.62
SAscore5.36
Similarity0.32
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](OC3CC(=O)[C@@H](C)[C@@H]3O)[C@H](C)O2)c2c(ccc(O)c2C(=O)O)O1
C23H30O10
MolWeight466.18
TPSA151.98
logP1.95
QED0.49
SAscore5.12
Similarity0.31
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](OC3CC(=O)N(C)C3=O)[C@H](C)O2)c2cccc(O)c21
C21H27NO7
MolWeight405.18
TPSA105.53
logP2.01
QED0.72
SAscore4.77
Similarity0.3
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@H](Oc3ccc(O)c(C)c3)O2)c2c(N(C)C)cccc21
C24H31NO6
MolWeight429.22
TPSA91.62
logP3.28
QED0.65
SAscore4.39
Similarity0.3
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](Oc3ccc(O)c(C)c3)[C@H](C)O2)c2cccc(=O)cc2C1=O
C25H28O7
MolWeight440.18
TPSA102.29
logP3.5
QED0.73
SAscore4.44
Similarity0.29
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@H](OC3CC[C@@H](C)O3)C2)c2ccc(O)cc2C1=O
C22H30O7
MolWeight406.2
TPSA105.45
logP2.65
QED0.69
SAscore4.87
Similarity0.29
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](c3ccc4c(c3)CCO4)[C@H](C)O2)c2c(N(C)C)cccc21
C26H33NO4
MolWeight423.24
TPSA51.16
logP4.31
QED0.76
SAscore4.43
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)769.84
???
Molecular Refractivity (MR)191.43
???
Volume673
???
Density1.144
???
pKa7.209
???
Check Acidbase
???
nHA15
???
nHD5
???
nRot8
???
nRing7
???
MaxRing18
???
nHet15
???
fChar0
???
nRig42
???
Flexibility0.19
???
Stereo Centers13
???
TPSA210.98
???
logS-2.687
???
logP2.935
???
Medicinal Chemistry
QED0.223
???
SAscore5.795
???
SCscore4.684
???
Fsp30.625
???
NPscore1.45
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.222
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB72.520%
???
VD2.07
???
BBB Penetration---
???
Fu26.753%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL3.335
???
T1/20.007
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.266
???
IGC501.394
???
LC50FM5.408
???
LC50DM3.763
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???