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O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1
O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1
Optimized 10
O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@H](O)C1
C18H16O4S
MolWeight328.08
TPSA77.76
logP2.8
QED0.8
SAscore3.5
Similarity0.82
O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)CS1
C19H18O5S2
MolWeight390.06
TPSA97.99
logP1.21
QED0.64
SAscore3.98
Similarity0.79
O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)CS(=O)(=O)C1
C20H20O7S2
MolWeight436.07
TPSA132.13
logP0.75
QED0.56
SAscore3.97
Similarity0.79
O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C[S@]1=O
C19H18O6S2
MolWeight406.05
TPSA115.06
logP0.93
QED0.61
SAscore4.25
Similarity0.77
O=C(O)N1C[C@@H](O)[C@H](O)C(c2cccc(Sc3ccccc3)c2)=C[C@@](O)(C(=O)O)C[C@H]1O
C22H23NO8S
MolWeight461.11
TPSA158.76
logP1.06
QED0.4
SAscore4.64
Similarity0.76
O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)CS1(=O)=O
C19H18O7S2
MolWeight422.05
TPSA132.13
logP0.41
QED0.58
SAscore4.04
Similarity0.75
C[C@@]1(O)C[C@@H](O)[C@H](O)C(c2cccc(Sc3ccccc3)c2)=CN1C(=O)O
C20H21NO5S
MolWeight387.11
TPSA101.23
logP1.73
QED0.65
SAscore3.96
Similarity0.75
O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)CS(=O)(=O)[C@H](O)C1
C20H20O7S2
MolWeight436.07
TPSA132.13
logP1.16
QED0.57
SAscore4.17
Similarity0.74
O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)CN1S(=O)(=O)O
C19H19NO8S2
MolWeight453.06
TPSA155.6
logP0.41
QED0.41
SAscore4.12
Similarity0.71
O=C(O)[C@@]1(O)[CH][C@@H](O)C[C@@H](O)C(c2cccc(Sc3ccccc3)c2)=C1
C20H19O5S
MolWeight371.1
TPSA97.99
logP0.61
QED0.66
SAscore4.03
Similarity0.7
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)358.42
???
Molecular Refractivity (MR)94.2
???
Volume308
???
Density1.164
???
pKa6.817
???
Check Acidacid
???
nHA5
???
nHD4
???
nRot4
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers3
???
TPSA97.99
???
logS-1.682
???
logP2.162
???
Medicinal Chemistry
QED0.669
???
SAscore3.701
???
SCscore3.593
???
Fsp30.211
???
NPscore0.445
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.841
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+
???
F30%+
???
Distribution
PPB77.458%
???
VD1.084
???
BBB Penetration---
???
Fu16.422%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.647
???
T1/20.95
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.377
???
IGC501.104
???
LC50FM5.151
???
LC50DM8.33
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???