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COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
Optimized 10
COc1cc(C[C@H](CO)[C@@H](CO)Cc2cc3c(O)c(OC)ccc3o2)ccc1O
C22H26O7
MolWeight402.17
TPSA112.52
logP2.63
QED0.44
SAscore3.46
Similarity0.7
COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(-c3cc(C)[nH]n3)c2)ccc1O
C23H28N2O5
MolWeight412.2
TPSA118.83
logP2.38
QED0.37
SAscore3.48
Similarity0.7
COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(OC)c(Cc3cccs3)c2)ccc1O
C25H30O5S
MolWeight442.18
TPSA79.15
logP4.01
QED0.42
SAscore3.28
Similarity0.68
COc1ccc(CO[C@@H](CO)[C@H](CO)Cc2ccc(O)c(O)c2)cc1OC
C20H26O7
MolWeight378.17
TPSA108.61
logP1.53
QED0.47
SAscore3.19
Similarity0.67
COC(=O)c1cc(OC[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
C21H26O8
MolWeight406.16
TPSA125.68
logP1.85
QED0.44
SAscore3.25
Similarity0.65
COc1cc(C[C@H](CO)[C@@H](CO)Cc2cccnc2)ccc1O
C18H23NO4
MolWeight317.16
TPSA82.81
logP1.01
QED0.69
SAscore3.11
Similarity0.63
COC1=C(O)CC(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)=CC=C1O
C21H28O7
MolWeight392.18
TPSA119.61
logP2.95
QED0.44
SAscore4.06
Similarity0.62
COc1cc(C[C@@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2-c2ccccc2C)ccc1O
C27H32O6
MolWeight452.22
TPSA99.38
logP4.33
QED0.37
SAscore3.4
Similarity0.61
COc1cc(C[C@H](CO)[C@@H](CO)c2cccc(O)c2)ccc1O
C18H22O5
MolWeight318.15
TPSA90.15
logP2.03
QED0.63
SAscore3.15
Similarity0.58
COc1ccc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(Cc3ccc(O)cc3O)c2O)cc1OC
C27H32O8
MolWeight484.21
TPSA139.84
logP2.9
QED0.24
SAscore3.52
Similarity0.58
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)362.42
???
Molecular Refractivity (MR)97.877
???
Volume336
???
Density1.079
???
pKa8.214
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot9
???
nRing2
???
MaxRing6
???
nHet6
???
fChar0
???
nRig12
???
Flexibility0.75
???
Stereo Centers2
???
TPSA99.38
???
logS-3.466
???
logP2.117
???
Medicinal Chemistry
QED0.545
???
SAscore3.112
???
SCscore2.532
???
Fsp30.4
???
NPscore0.765
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.454
???
MDCK Permeability-4.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB76.584%
???
VD1.206
???
BBB Penetration---
???
Fu20.904%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL0.49
???
T1/20.862
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.252
???
IGC501.845
???
LC50FM5.038
???
LC50DM8.285
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???