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CN[C@@H](C)[C@@H](O)c1ccccc1
CN[C@@H](C)[C@@H](O)c1ccccc1
Optimized 10
CN[C@@H](C)[C@@H](O)c1ccccc1C[C@@H](C)O
C13H21NO2
MolWeight223.16
TPSA52.49
logP1.12
QED0.7
SAscore3.35
Similarity0.49
CN[C@@H](C)[C@@H](O)c1ccccc1CN(C)c1ccccc1
C18H24N2O
MolWeight284.19
TPSA35.5
logP2.67
QED0.86
SAscore2.93
Similarity0.44
CN[C@@H](C)[C@@H](O)c1ccccc1C1N[C@@H](C)[C@H](O)O1
C14H22N2O3
MolWeight266.16
TPSA73.75
logP0.51
QED0.64
SAscore4.39
Similarity0.42
CN[C@@H](C)[C@@H](O)c1ccccc1CN[C@@H]1C=CC=CC1
C17H24N2O
MolWeight272.19
TPSA44.29
logP2.34
QED0.74
SAscore3.89
Similarity0.41
CN[C@@H](C)[C@@H](C)c1ccccc1CO[C@@H](C)c1ccccc1
C20H27NO
MolWeight297.21
TPSA21.26
logP4.58
QED0.8
SAscore3.15
Similarity0.4
CN[C@@H](C)[C@@H](O)c1ccccc1CN[C@@H](C)[C@@H](O)C1CC1
C17H28N2O2
MolWeight292.22
TPSA64.52
logP1.89
QED0.59
SAscore3.74
Similarity0.38
CN[C@@H](C)[C@@H](C)OCN[C@@H](C)[C@@H](O)c1ccccc1-c1ccccc1
C21H30N2O2
MolWeight342.23
TPSA53.52
logP3.28
QED0.61
SAscore3.71
Similarity0.36
CN[C@@H](C)[C@@H](O)c1ccccc1CB(O)[C@@H](C)c1ccccc1OB(O)O
C19H27B2NO5
MolWeight371.21
TPSA102.18
logP0.25
QED0.42
SAscore4.35
Similarity0.34
CN[C@@H](C)[C@@H](O)c1ccccc1CN[C@@H](C)c1ccccc1CN[C@@H](C)c1ccccc1
C28H37N3O
MolWeight431.29
TPSA56.32
logP4.57
QED0.34
SAscore3.49
Similarity0.33
CN[C@@H](C)[C@@H](O)c1ccccc1CN[C@@H](C)[C@@H](O)c1cccc2[nH]ccc12
C22H29N3O2
MolWeight367.23
TPSA80.31
logP2.41
QED0.42
SAscore3.73
Similarity0.33
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)165.24
???
Molecular Refractivity (MR)49.923
???
Volume168
???
Density0.984
???
pKa7.938
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot3
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig6
???
Flexibility0.5
???
Stereo Centers2
???
TPSA32.26
???
logS-0.762
???
logP1.328
???
Medicinal Chemistry
QED0.708
???
SAscore2.567
???
SCscore1.661
???
Fsp30.4
???
NPscore0.43
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.163
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB35.612%
???
VD2.361
???
BBB Penetration-
???
Fu97.692%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.841
???
T1/20.098
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors-0.008
???
IGC50-0.281
???
LC50FM2.872
???
LC50DM9.445
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???