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O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Optimized 10
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)o1)c1cc(O)c(O)c(O)c1
C20H16O11
MolWeight432.34
TPSA190.28
logP2.12
QED0.24
SAscore4.04
Similarity0.75
O=C(OC1Cc2c(O)cccc2OC1Cc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
C23H20O9
MolWeight440.4
TPSA156.91
logP2.69
QED0.27
SAscore3.58
Similarity0.54
O=C(c1cc(O)c(O)c(O)c1)N1CC2c3c(O)cc(O)cc3C(c3cc(O)c(O)cc3O)C21
C23H19NO9
MolWeight453.4
TPSA182.15
logP2.08
QED0.21
SAscore4.11
Similarity0.51
O=C(OC1C=C(O)c2ccccc2-c2c(O)c(O)cc(O)c2OC1)c1cc(O)c(O)c(O)c1
C23H18O10
MolWeight454.39
TPSA177.14
logP3.1
QED0.17
SAscore4.1
Similarity0.48
O=c1nc(O)c2cc(O)ccc2n1C1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1
C23H18N2O8
MolWeight450.4
TPSA165.5
logP2.55
QED0.25
SAscore3.88
Similarity0.46
O=C(O)c1ccc(C2c3c(O)cc(O)cc3OC2c2c(O)c(O)c(O)c(O)c2O)cc1
C21H16O10
MolWeight428.35
TPSA188.14
logP2.59
QED0.23
SAscore3.64
Similarity0.45
Cc1ccccc1C(=O)N(C)C1Cc2c(O)cc(O)cc2OC1c1cc(O)cc(O)c1O
C24H23NO7
MolWeight437.45
TPSA130.69
logP3.34
QED0.31
SAscore3.66
Similarity0.44
O=C1C(OC2Cc3c(O)cc(O)cc3OC2c2cc(F)cc(F)c2)c2nc(CO)nn21
C20H15F2N3O6
MolWeight431.35
TPSA126.93
logP1.92
QED0.57
SAscore4.31
Similarity0.39
C=C(C)Cn1c(O)ccc1C(=O)O[C@H]1Cc2c(O)cccc2O[C@@H]1c1ccc(O)c(O)c1
C24H23NO7
MolWeight437.45
TPSA121.38
logP3.79
QED0.27
SAscore3.8
Similarity0.39
O=C(OC1Cc2c(O)cc(O)cc2C1c1ccc(O)cc1O)C(O)(O)c1ccc(O)cc1
C23H20O9
MolWeight440.4
TPSA167.91
logP1.65
QED0.24
SAscore3.87
Similarity0.37
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)458.38
???
Molecular Refractivity (MR)108.921
???
Volume371
???
Density1.236
???
pKa5.975
???
Check Acidbase
???
nHA11
???
nHD8
???
nRot3
???
nRing4
???
MaxRing10
???
nHet11
???
fChar0
???
nRig24
???
Flexibility0.125
???
Stereo Centers2
???
TPSA197.37
???
logS-4.215
???
logP2.233
???
Medicinal Chemistry
QED0.212
???
SAscore3.74
???
SCscore3.244
???
Fsp30.136
???
NPscore1.65
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.542
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB89.377%
???
VD1.009
???
BBB Penetration---
???
Fu14.825%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.99
???
T1/20.995
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI--
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.604
???
IGC502.766
???
LC50FM5.176
???
LC50DM6.56
???
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 Rule0 alert(s)
???
Skin Sensitization Rule9 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???