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OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2CCO3)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2CCO3)[C@H](O)[C@@H](O)[C@@H]1O
Optimized 10
OC[C@H]1O[C@@H](C2(Cc3ccc(C4CC4)cc3)CCOCCCO2)[C@@H](O)[C@@H](O)[C@@H]1O
C22H32O7
MolWeight408.49
TPSA108.61
logP0.52
QED0.56
SAscore4.19
Similarity0.48
O=C(O)[C@H]1O[C@@H](Cc2ccc(Cc3ccc(C4CC4)cc3)c(Cl)c2Cl)[C@@H](O)[C@@H]1O
C22H22Cl2O5
MolWeight437.32
TPSA86.99
logP3.58
QED0.64
SAscore3.67
Similarity0.48
O=C(O)[C@H]1O[C@@H](c2cc(Cc3ccc(CCO)cc3)c(Cl)c3c2C3)[C@H](C2CC2)[C@@H]1O
C24H25ClO5
MolWeight428.91
TPSA86.99
logP3.28
QED0.54
SAscore4.1
Similarity0.45
OC[C@H]1CN(c2cc(Cc3ccc(C4CC4)cc3)c(Cl)cc2C2=NC=N2)C[C@@H](O)O1
C23H24ClN3O3
MolWeight425.92
TPSA77.65
logP3.11
QED0.74
SAscore3.85
Similarity0.42
OCc1ccc(-c2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Cc3ccccc3)cc2O)cc1
C25H26O6
MolWeight422.48
TPSA110.38
logP2.3
QED0.42
SAscore3.5
Similarity0.41
OC1COC(Cc2c(Cl)cc(Cc3ccc(C4CC4)cc3)nc2C2NCO2)OC1
C22H25ClN2O4
MolWeight416.91
TPSA72.84
logP3.06
QED0.75
SAscore3.84
Similarity0.37
CC(=O)[C@H]1OC(O)=C(C2=C(F)C=C(Cc3ccc(C4CC4)cc3)OC2=CO)C(O)C1O
C23H23FO7
MolWeight430.43
TPSA116.45
logP3.12
QED0.53
SAscore4.62
Similarity0.37
OC[C@H]1O[C@@H](Cc2cc(Cl)c(CC3=NC(c4cn[nH]c4)=C3)c3c2CC3)[C@H](O)[C@@H](O)[C@@H]1O
C22H24ClN3O5
MolWeight445.9
TPSA131.19
logP0.58
QED0.44
SAscore4.7
Similarity0.36
CCc1ccc(Cc2ccc(C3CC3)cc2)cc1S(=O)(=O)[C@H]1CO[C@@H](C(=O)O)[C@@H]1O
C23H26O6S
MolWeight430.52
TPSA100.9
logP2.7
QED0.7
SAscore3.69
Similarity0.35
OCC(CC1(O)C(O)C1O)c1ccc(Cc2cc(Cl)c3c(c2)OCCO3)cc1
C21H23ClO6
MolWeight406.86
TPSA99.38
logP1.63
QED0.58
SAscore3.72
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)446.93
???
Molecular Refractivity (MR)114.594
???
Volume390
???
Density1.146
???
pKa5.712
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot5
???
nRing5
???
MaxRing9
???
nHet7
???
fChar0
???
nRig25
???
Flexibility0.2
???
Stereo Centers5
???
TPSA99.38
???
logS-4.145
???
logP2.258
???
Medicinal Chemistry
QED0.562
???
SAscore3.995
???
SCscore4.471
???
Fsp30.5
???
NPscore1.215
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.719
???
MDCK Permeability8.2e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB97.108%
???
VD3.028
???
BBB Penetration-
???
Fu2.612%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL1.089
???
T1/20.919
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI+++
???
AMES Toxicity-
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.094
???
IGC501.977
???
LC50FM6.194
???
LC50DM7.737
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???