BackBack |Pangu Molecule Optimizer
CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C
CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C
Optimized 10
CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\C(=O)O[C@H](C4O)C3C)O2)O[C@@H](/C(C)=C/C(C)C)[C@@H]1C
C33H49NO6
MolWeight555.36
TPSA86.58
logP4.97
QED0.25
SAscore7.54
Similarity0.66
CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](COc4ccc(C)c(/C(C)=C/C(C)C)c43)O2)O[C@@H](C)[C@H]1S(=O)(=O)N(C)C
C27H40N2O6S
MolWeight520.26
TPSA86.66
logP3.98
QED0.53
SAscore6.3
Similarity0.34
C/C1=C\C[C@@H]2C[CH]C(O2)[C]2O[C@@H](/C(C)=C/C(C)C)CO/N=C\C2OC(=O)/C=C/[C@H](C)C1
C25H35NO5
MolWeight429.25
TPSA66.35
logP3.63
QED0.47
SAscore6.69
Similarity0.34
CO/N=C\C1OC(=O)/C=C/[C@H](C)C/C(C)=C/C[C@@H]2C[CH]C(O2)[C]1O[C@@H](O)/C(C)=C/C(C)C
C25H37NO6
MolWeight447.26
TPSA86.58
logP2.72
QED0.21
SAscore6.67
Similarity0.33
CO/N=C1/C[C](C[C@@H]2CC=C(c3ccc(C)c(C)c3)O2)O[C@@H](/C(C)=C/C(C)C)C1O
C25H34NO4
MolWeight412.25
TPSA60.28
logP4.52
QED0.52
SAscore4.71
Similarity0.32
CO/N=C1/C[C](C[C@@H]2CC=C[C@H](O)c3c(C)cccc32)O[C@H](/C(C)=C/C(C)C)C1O
C25H34NO4
MolWeight412.25
TPSA71.28
logP3.63
QED0.54
SAscore4.96
Similarity0.32
CO/N=C1\C[C@]2(C[CH]c3ccc(C)c4ccc(C)c2c34)O[C@H](/C(C)=C/C(C)C)[C@@H]1O
C26H32NO3
MolWeight406.24
TPSA51.05
logP5.05
QED0.55
SAscore5.18
Similarity0.31
CO/N=C1\C[C@@]2(CO[C@@H]3CC=C(C)C(O)[C@@H](C3)C2)O[C@@H](C)[C@@H]1N(C)C
C19H32N2O4
MolWeight352.24
TPSA63.52
logP1.65
QED0.61
SAscore6.37
Similarity0.29
CO/N=C1/C[C@@H](/C(C)=C/C(C)C)O[C@@]2(C1)c1cccc(C)c(C)ccc3c1C2[CH]3
C26H32NO2
MolWeight390.24
TPSA30.82
logP5.59
QED0.46
SAscore5.44
Similarity0.28
CO/N=C1\C[C@]2(C[C@@H]3C=CC[C@@H](C)/C=C(\C)C2O3)O[C@@H]1C(C)C
C19H29NO3
MolWeight319.21
TPSA40.05
logP2.72
QED0.57
SAscore6.74
Similarity0.27
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)639.83
???
Molecular Refractivity (MR)175.733
???
Volume610
???
Density1.049
???
pKa7.485
???
Check Acidbase
???
nHA9
???
nHD2
???
nRot3
???
nRing5
???
MaxRing23
???
nHet9
???
fChar0
???
nRig37
???
Flexibility0.081
???
Stereo Centers10
???
TPSA116.04
???
logS-4.307
???
logP5.729
???
Medicinal Chemistry
QED0.229
???
SAscore7.391
???
SCscore4.289
???
Fsp30.676
???
NPscore2.407
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.881
???
MDCK Permeability-7.2e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB72.256%
???
VD1.04
???
BBB Penetration---
???
Fu12.001%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL3.508
???
T1/20.608
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity++
???
FDAMDD-
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.689
???
IGC501.395
???
LC50FM6.134
???
LC50DM4.81
???
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 Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???