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CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O
Optimized 10
CC(C)=CCc1c(O)c(C)c(C(=O)[C@H](O)C(C)(C)C)c(-c2ccc(O)cc2O)c1O
C24H30O6
MolWeight414.5
TPSA118.22
logP4.58
QED0.36
SAscore3.6
Similarity0.45
CC(C)=CCc1c(-c2ccc(O)cc2O)oc(=O)c(-c2ccc(C)c(-c3ccsc3)c2)c(O)c1=O
C28H24O6S
MolWeight488.56
TPSA107.97
logP6.0
QED0.3
SAscore3.1
Similarity0.42
CC(C)=CCc1cc2c(O)c(C(=O)c3nccs3)oc2c(-c2ccc(O)cc2O)c1O
C23H19NO6S
MolWeight437.47
TPSA124.02
logP5.12
QED0.25
SAscore3.26
Similarity0.4
CC(C)=CCc1cc(C)c(Cc2ccc(O)cc2)c2c1Oc1c(O)c(CC=C(C)C)nc(O)c1C2
C30H33NO4
MolWeight471.6
TPSA82.81
logP6.81
QED0.27
SAscore3.52
Similarity0.4
CC(C)=CCc1cc(C[C@@H](Cc2ccc(O)cc2)C(=O)O)c(OCO)c(CC=C(C)C)c1O
C27H34O6
MolWeight454.56
TPSA107.22
logP4.93
QED0.28
SAscore3.52
Similarity0.38
CC(=O)Cc1ccc2c(c1)Cc1c(CC=C(C)C)c(O)c(C(=O)NCC=C(C)C)c(O)c1OC2
C28H33NO5
MolWeight463.57
TPSA95.86
logP4.92
QED0.51
SAscore3.33
Similarity0.37
COc1ccc(-c2cc3oc(OC)c(CC(C)C)c(=O)c3c(O)c2CC=C(C)C)cc1Cl
C26H29ClO5
MolWeight456.97
TPSA68.9
logP6.54
QED0.41
SAscore3.04
Similarity0.36
CC(C)=CCc1ccc(O)c(OCCn2c(=O)c(CC=C(C)C)c(O)c3ccccc3c2=O)c1
C28H31NO5
MolWeight461.56
TPSA88.76
logP4.87
QED0.47
SAscore2.79
Similarity0.35
CC(C)=CCc1c(O)nc([C@H]2OC(=O)C(c3ccccc3)=C(C)[C@@H]2CC=C(C)C)c(C(=O)O)c1O
C28H31NO6
MolWeight477.56
TPSA116.95
logP5.74
QED0.34
SAscore4.11
Similarity0.34
CC(C)=CCc1cc(OC(=O)c2cc([C@H](O)C(C)C)ccc2O)c(O)c(O)c1O
C22H26O7
MolWeight402.44
TPSA127.45
logP3.93
QED0.21
SAscore3.31
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)490.6
???
Molecular Refractivity (MR)143.984
???
Volume462
???
Density1.062
???
pKa5.519
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot7
???
nRing3
???
MaxRing10
???
nHet6
???
fChar0
???
nRig21
???
Flexibility0.333
???
Stereo Centers0
???
TPSA111.13
???
logS-6.142
???
logP6.809
???
Medicinal Chemistry
QED0.271
???
SAscore3.405
???
SCscore2.93
???
Fsp30.3
???
NPscore1.631
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.131
???
MDCK Permeability2.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD0.667
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.298
???
T1/20.999
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.617
???
IGC502.612
???
LC50FM6.805
???
LC50DM7.274
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???