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O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Optimized 10
O=C(Oc1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(O)c1
C20H14O12
MolWeight446.05
TPSA214.44
logP1.86
QED0.16
SAscore2.69
Similarity0.24
O=C(OC1=C2OC(=O)C(OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O1)c1cc(O)c(O)c(O)c1
C19H12O13
MolWeight448.03
TPSA209.51
logP0.98
QED0.21
SAscore4.12
Similarity0.2
O=C(OC[C@@H]1[CH]C(OC(=O)c2cc(O)c(O)c(C(F)(F)F)c2)O1)c1cc(O)c(O)c(O)c1
C19H14F3O10
MolWeight459.05
TPSA162.98
logP2.55
QED0.33
SAscore3.87
Similarity0.18
O=C(OC1C(=O)O[C@H]2C(OC(=O)c3cc(O)c(O)c(O)c3)O[C@H]12)c1cc(O)cc(O)c1
C19H14O12
MolWeight434.05
TPSA189.28
logP0.58
QED0.25
SAscore4.06
Similarity0.18
O=C(OC[C@H]1OC2OC(=O)c3cc(O)c(O)c(O)c3C(O)[C@@H]21)c1cc(O)c(O)c(O)c1
C19H16O12
MolWeight436.06
TPSA203.44
logP1.08
QED0.26
SAscore4.34
Similarity0.18
O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(O)c2)=C1C1CC1)c1cc(O)cc(O)c1
C21H18O10
MolWeight430.09
TPSA162.98
logP2.87
QED0.34
SAscore3.63
Similarity0.17
O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)o2)=C1O)c1cc(O)c(O)c(O)c1
C16H12O12
MolWeight396.03
TPSA196.35
logP0.89
QED0.31
SAscore3.97
Similarity0.16
O=C(Oc1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(OC(=O)C2(O)CC2)c1
C17H14O10
MolWeight378.06
TPSA173.98
logP1.06
QED0.25
SAscore2.86
Similarity0.16
O=C(C=CC(O)=C(O)c1cc2c(c(=O)o1)=CC=2O)OC1[SH]=CC(=COC(=O)c2cc(O)c(O)c(O)c2)C(O)=C1O
C25H18O14S
MolWeight574.04
TPSA244.65
logP1.02
QED0.04
SAscore5.08
Similarity0.15
O=C(OC[C@H]1OC(c2cc(O)c(O)c(O)c2O)=C1O)c1cc(O)cc(O)c1
C17H14O10
MolWeight378.06
TPSA177.14
logP1.57
QED0.23
SAscore3.63
Similarity0.14
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1700.17
???
Molecular Refractivity (MR)382.8
???
Volume1527.82
???
Density1.11
???
Check Acidbase
???
nHA46
???
nHD25
???
nRot31
???
nRing11
???
MaxRing6
???
nHet46
???
fChar0
???
nRig76
???
Flexibility0.41
???
Stereo Centers5
???
TPSA777.98
???
logS-4.446
???
logP1.57
???
Medicinal Chemistry
QED0.02
???
SAscore6.54
???
SCscore2.452
???
Fsp30.08
???
NPscore0.38
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.574
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB95.588%
???
VD0.406
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL4.593
???
T1/20.015
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.28
???
IGC502.856
???
LC50FM3.112
???
LC50DM3.326
???
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 Rule10 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor+
???