BackBack |Pangu Molecule Optimizer
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
Optimized 10
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(C)cc21
C29H40N2O3
MolWeight464.3
TPSA42.96
logP5.38
QED0.63
SAscore3.95
Similarity0.88
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1Cc1ccc(OC)c(OC)c1
C26H35NO4
MolWeight425.26
TPSA40.16
logP4.5
QED0.63
SAscore3.36
Similarity0.68
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCC1=O
C22H32N2O3
MolWeight372.24
TPSA50.8
logP2.45
QED0.86
SAscore3.96
Similarity0.67
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCN(OC)C1=O
C23H35N3O4
MolWeight417.26
TPSA63.27
logP2.1
QED0.77
SAscore4.17
Similarity0.64
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CNCCc1ccc(OC)c(OC)c1
C28H40N2O4
MolWeight468.3
TPSA52.19
logP4.31
QED0.52
SAscore3.47
Similarity0.63
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NC2CC=CC(OC)=C21
C26H36N2O3
MolWeight424.27
TPSA42.96
logP3.69
QED0.74
SAscore4.53
Similarity0.62
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCC1OC
C23H36N2O3
MolWeight388.27
TPSA42.96
logP2.95
QED0.81
SAscore4.15
Similarity0.61
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCN1C
C22H35N3O2
MolWeight373.27
TPSA36.97
logP2.29
QED0.86
SAscore4.07
Similarity0.59
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCC(C)(C)O1
C24H38N2O3
MolWeight402.29
TPSA42.96
logP3.55
QED0.8
SAscore4.22
Similarity0.58
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CN1NCCc2ccc(O)cc21
C26H35N3O3
MolWeight437.27
TPSA57.2
logP3.29
QED0.74
SAscore3.97
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)480.65
???
Molecular Refractivity (MR)138.063
???
Volume461
???
Density1.043
???
pKa6.657
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot7
???
nRing5
???
MaxRing14
???
nHet6
???
fChar0
???
nRig27
???
Flexibility0.259
???
Stereo Centers4
???
TPSA52.19
???
logS-4.885
???
logP4.943
???
Medicinal Chemistry
QED0.606
???
SAscore3.907
???
SCscore4.489
???
Fsp30.586
???
NPscore0.957
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.976
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.387%
???
VD2.208
???
BBB Penetration---
???
Fu3.497%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL1.815
???
T1/20.819
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.125
???
IGC501.828
???
LC50FM6.82
???
LC50DM7.414
???
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 Rule1 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---
???