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CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2
CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2
Optimized 10
CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NCC[C@H](O)c1ccc(O)c(CO)c1)CC2
C24H32N2O5
MolWeight428.23
TPSA102.26
logP1.98
QED0.49
SAscore3.33
Similarity0.81
CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC(=O)N2
C24H31N3O6
MolWeight457.22
TPSA131.36
logP1.17
QED0.38
SAscore3.47
Similarity0.75
CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)cc1CO)CC2
C23H30N2O5
MolWeight414.22
TPSA102.26
logP1.51
QED0.52
SAscore3.35
Similarity0.74
CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(-c3ccsc3)c1)CC2
C26H30N2O4S
MolWeight466.19
TPSA82.03
logP3.73
QED0.47
SAscore3.4
Similarity0.71
CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)cc1O)C2
C21H26N2O5
MolWeight386.18
TPSA102.26
logP1.26
QED0.57
SAscore3.28
Similarity0.63
CN(C)C(=O)COc1ccc2c(c1)C[C@H](O)[C@@H](NCc1ccc(O)c(C(F)CCO)c1)CC2
C25H33FN2O5
MolWeight460.24
TPSA102.26
logP2.18
QED0.43
SAscore3.75
Similarity0.6
CN(C)C(=O)COc1ccc2c(c1)CN(c1ccc(O)c(CCCCO)c1)CC2
C23H30N2O4
MolWeight398.22
TPSA73.24
logP2.53
QED0.67
SAscore2.45
Similarity0.58
CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)C1CC1)CC2
C19H28N2O3
MolWeight332.21
TPSA61.8
logP1.34
QED0.79
SAscore3.17
Similarity0.57
C[C@@H](NCc1cccc(OCC(=O)N(C)C)c1)c1ccc(O)c(CCO)c1
C21H28N2O4
MolWeight372.2
TPSA82.03
logP2.05
QED0.63
SAscore2.71
Similarity0.56
CC(C)(C)OC(=O)COc1ccc2c(c1)C[C@@H](NCc1ccc(O)c(-c3cccs3)c1)CC2
C27H31NO4S
MolWeight465.2
TPSA67.79
logP5.71
QED0.45
SAscore2.98
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)428.53
???
Molecular Refractivity (MR)118.303
???
Volume404
???
Density1.061
???
pKa6.408
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot9
???
nRing3
???
MaxRing10
???
nHet7
???
fChar0
???
nRig18
???
Flexibility0.5
???
Stereo Centers2
???
TPSA102.26
???
logS-4.152
???
logP1.574
???
Medicinal Chemistry
QED0.484
???
SAscore3.318
???
SCscore4.932
???
Fsp30.458
???
NPscore-0.237
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.479
???
MDCK Permeability-6.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB62.184%
???
VD1.72
???
BBB Penetration---
???
Fu42.009%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL0.811
???
T1/20.922
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.988
???
IGC502.13
???
LC50FM5.431
???
LC50DM6.963
???
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 Rule0 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---
???