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C/C=C/C=C/C1OC(O)(C(CC)C(O)=NC/C=C/C=C(\C)C(OC)C(C)C2OC(/C=C/C=C/C=C(C)/C(O)=C3/C(=O)C=CN(C)C3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C
C/C=C/C=C/C1OC(O)(C(CC)C(O)=NC/C=C/C=C(\C)C(OC)C(C)C2OC(/C=C/C=C/C=C(C)/C(O)=C3/C(=O)C=CN(C)C3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C
Optimized 10
C/C=C/C=C/C1OC(O)(C(CC)C(O)=NC/C=C/C2=C(C)C(OC)CC2=O)C1O
C22H31NO6
MolWeight405.22
TPSA108.58
logP2.39
QED0.31
SAscore5.42
Similarity0.25
C/C=C/C=C/C1OC(O)(C(CC)C(O)=NC/C=C/C=C(C)C(=O)N(C)OC)C1=O
C21H30N2O6
MolWeight406.21
TPSA108.66
logP1.57
QED0.19
SAscore5.23
Similarity0.25
C/C=C/C=C/C1OC(C(OC)C(C)/C=C/C=C/C=C(C)C2=CN(C)CC2=O)C(O)C(O)(CC)O1
C27H39NO6
MolWeight473.28
TPSA88.46
logP3.47
QED0.47
SAscore5.69
Similarity0.24
C/C=C/C=C/C1C=C(C(C)C=CCN=C(O)/C(OC)=C2/C(=O)C=CN2C)C(O)(CC)O1
C24H32N2O5
MolWeight428.23
TPSA91.59
logP1.76
QED0.15
SAscore5.55
Similarity0.23
C/C=C/C=C/C1OC(/C(C)=C\C=C\C=C(/C)C(OC)C(=O)N(C)C)C(O)C(O)(CC)O1
C24H37NO6
MolWeight435.26
TPSA88.46
logP2.75
QED0.54
SAscore5.31
Similarity0.22
C/C=C/C=C/C1OC(=O)C(O)(C(CC)C(C)=C/C=C/C=C(/C)C(=N)O)O1
C20H27NO5
MolWeight361.19
TPSA99.84
logP3.2
QED0.26
SAscore5.21
Similarity0.22
C/C=C/C=C/C1OC(O)(CC)C(O)C(/C(C)=C\C=C\C=C(/C)C(OC)c2cnc[nH]2)C1=O
C25H34N2O5
MolWeight442.25
TPSA104.67
logP3.44
QED0.5
SAscore5.39
Similarity0.22
C/C=C/C=C/C1OC(O)(CC)C(C(OC)C(C)/C=C/C=C/C=C(C)C(=O)N(C)CC)=C1O
C26H39NO5
MolWeight445.28
TPSA79.23
logP4.51
QED0.36
SAscore5.19
Similarity0.22
C/C=C/C=C/C1OC(O)(CC)C(C(OC)C(C)/C=C/C=C/c2cn(C)c(=O)cc2C)C1O
C26H37NO5
MolWeight443.27
TPSA80.92
logP3.74
QED0.57
SAscore5.18
Similarity0.21
C/C=C/C=C/C1OC(O)(C(CC)C(C)/C=C/C=C(\C)C=CC(=O)N2CC2)C(O)C1O
C24H35NO5
MolWeight417.25
TPSA90.0
logP2.58
QED0.3
SAscore5.16
Similarity0.2
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1145.35
???
Molecular Refractivity (MR)297.238
???
Volume1053
???
Density1.088
???
pKa9.198
???
Check Acidacid
???
nHA20
???
nHD8
???
nRot23
???
nRing5
???
MaxRing6
???
nHet22
???
fChar0
???
nRig40
???
Flexibility0.575
???
Stereo Centers21
???
TPSA303.88
???
logS-4.862
???
logP3.671
???
Medicinal Chemistry
QED0.018
???
SAscore7.587
???
SCscore4.786
???
Fsp30.644
???
NPscore1.615
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.02
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor++
???
Pgp-substrate+++
???
HIA-
???
F20%+
???
F30%---
???
Distribution
PPB93.448%
???
VD0.301
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate---
???
Excretion
CL3.086
???
T1/20.0
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.236
???
IGC501.944
???
LC50FM5.737
???
LC50DM2.544
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule7 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule6 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor--
???