BackBack |Pangu Molecule Optimizer
O=C(O)c1cc2c(cc1O)-c1c(O)cccc1OC2
O=C(O)c1cc2c(cc1O)-c1c(O)cccc1OC2
Optimized 10
O=C(O)c1cc2c(cc1O)-c1c(O)cccc1OCC(O)=CO2
C16H12O7
MolWeight316.27
TPSA116.45
logP2.63
QED0.64
SAscore3.43
Similarity0.7
O=C(O)c1cc2c(cc1O)-c1c(CO)cccc1OCC2
C16H14O5
MolWeight286.28
TPSA86.99
logP2.19
QED0.79
SAscore2.48
Similarity0.65
O=C(O)c1cc2c(cc1O)N=C(O)c1ccccc1OC2
C15H11NO5
MolWeight285.26
TPSA99.35
logP2.62
QED0.75
SAscore2.67
Similarity0.62
O=C(O)c1cc2c(cc1Cl)-c1c(O)cccc1OCC2=O
C15H9ClO5
MolWeight304.69
TPSA83.83
logP2.99
QED0.85
SAscore2.5
Similarity0.61
O=C(O)c1cc2c(cc1O)-c1c(O)cccc1C[C@@H]2CC1CC1
C19H18O4
MolWeight310.35
TPSA77.76
logP3.9
QED0.8
SAscore3.12
Similarity0.54
O=C(O)COc1cc2c(cc1O)-c1c(O)cccc1OC(=O)C2
C16H12O7
MolWeight316.27
TPSA113.29
logP1.69
QED0.58
SAscore2.61
Similarity0.54
O=C(O)c1cc2c(cc1O)-c1cccc(O)c1SC2O
C14H10O5S
MolWeight290.3
TPSA97.99
logP2.56
QED0.64
SAscore3.38
Similarity0.52
O=C(O)c1ccc(O)c2c1OCc1c(O)cccc1OC2
C15H12O6
MolWeight288.26
TPSA96.22
logP2.27
QED0.74
SAscore2.65
Similarity0.51
O=C(O)c1cc2c(cc1O)Cc1cc(O)c(C(=O)O)cc1OC2
C16H12O7
MolWeight316.27
TPSA124.29
logP1.98
QED0.67
SAscore2.55
Similarity0.49
O=C(O)c1cc2c(cc1O)C(O)=C(c1ccccc1)C(O)C2
C17H14O5
MolWeight298.29
TPSA97.99
logP2.43
QED0.68
SAscore2.94
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)258.23
???
Molecular Refractivity (MR)66.499
???
Volume211
???
Density1.224
???
pKa6.514
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot1
???
nRing3
???
MaxRing14
???
nHet5
???
fChar0
???
nRig17
???
Flexibility0.059
???
Stereo Centers0
???
TPSA86.99
???
logS-3.619
???
logP2.355
???
Medicinal Chemistry
QED0.73
???
SAscore2.435
???
SCscore3.123
???
Fsp30.071
???
NPscore0.865
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability1.029
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.806%
???
VD1.018
???
BBB Penetration---
???
Fu23.235%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.053
???
T1/20.86
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity--
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.526
???
IGC500.174
???
LC50FM4.742
???
LC50DM9.406
???
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 Rule2 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---
???