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C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
Optimized 10
C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
C23H22O6
MolWeight394.14
TPSA63.22
logP3.2
QED0.74
SAscore3.87
Similarity1.0
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C(=O)C2C3=O)O1
C24H22O7
MolWeight422.14
TPSA80.29
logP2.95
QED0.55
SAscore3.95
Similarity0.84
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2CC3=O)O1
C24H24O6
MolWeight408.16
TPSA63.22
logP3.48
QED0.71
SAscore3.91
Similarity0.82
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=CC2CC2)O1
C27H28O5
MolWeight432.19
TPSA46.15
logP4.99
QED0.61
SAscore4.21
Similarity0.78
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3)O1
C23H24O5
MolWeight380.16
TPSA46.15
logP3.45
QED0.75
SAscore3.88
Similarity0.74
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]32)C1=O
C23H22O5
MolWeight378.15
TPSA53.99
logP2.9
QED0.76
SAscore3.98
Similarity0.71
C=C(C)[C@H]1Cc2c(ccc3c2[C@@H]2COc4cc(OC)c(OC)cc4[C@H]32)O1
C22H22O4
MolWeight350.15
TPSA36.92
logP3.38
QED0.78
SAscore3.85
Similarity0.7
C=C(C)[C@H]1Cc2c(ccc3c2[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2CC3=O)O1
C24H24O5
MolWeight392.16
TPSA53.99
logP3.49
QED0.72
SAscore3.91
Similarity0.69
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C(=O)[C@@H]2[C@@H](C(=O)OC)C3=O)O1
C27H26O9
MolWeight494.16
TPSA106.59
logP2.61
QED0.36
SAscore4.28
Similarity0.69
C=C1[CH]Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)OC1
C23H21O6
MolWeight393.13
TPSA63.22
logP2.96
QED0.78
SAscore4.0
Similarity0.68
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)394.42
???
Molecular Refractivity (MR)105.904
???
Volume346
???
Density1.14
???
pKa6.807
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot3
???
nRing5
???
MaxRing21
???
nHet6
???
fChar0
???
nRig27
???
Flexibility0.111
???
Stereo Centers3
???
TPSA63.22
???
logS-6.376
???
logP3.703
???
Medicinal Chemistry
QED0.74
???
SAscore3.868
???
SCscore3.342
???
Fsp30.348
???
NPscore1.842
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.199
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.179%
???
VD5.717
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate---
???
Excretion
CL1.632
???
T1/20.849
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.364
???
IGC501.624
???
LC50FM7.319
???
LC50DM8.907
???
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 Rule3 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+
???