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CCC(=O)C1(c2ccccc2)CCN(CCOCCO)CC1
CCC(=O)C1(c2ccccc2)CCN(CCOCCO)CC1
Optimized 10
CCC(=O)C1(c2ccccc2)CCN(CCOCCOCCO)CCN(CC(C)O)CC1
C25H42N2O5
MolWeight450.31
TPSA82.47
logP2.0
QED0.44
SAscore3.77
Similarity0.69
CCC(=O)C1(c2ccccc2)CCN(CCOCCO)CC1=O
C18H25NO4
MolWeight319.18
TPSA66.84
logP0.63
QED0.58
SAscore3.21
Similarity0.68
CCC(=O)C1(c2ccccc2)CCC(CCOCCO)CC1
C19H28O3
MolWeight304.2
TPSA46.53
logP2.92
QED0.75
SAscore2.5
Similarity0.68
CCC(=O)C1(c2ccccc2)CCN(CC2(CCOCCO)CCOCC2)CC1
C24H37NO4
MolWeight403.27
TPSA59.0
logP3.16
QED0.61
SAscore2.87
Similarity0.67
CCC(=O)C1(c2ccccc2)CCN(CCOc2ccsc2)CC1
C20H25NO2S
MolWeight343.16
TPSA29.54
logP3.6
QED0.76
SAscore2.52
Similarity0.64
CCC(=O)C1(c2ccccc2)CCN(CCOC2CCOC2)CC1
C20H29NO3
MolWeight331.21
TPSA38.77
logP2.67
QED0.77
SAscore2.99
Similarity0.64
CCC(=O)C1(c2ccccc2)CCN(CC2(CCOCCO)CCOCCN2C)CC1
C25H40N2O4
MolWeight432.3
TPSA62.24
logP2.91
QED0.57
SAscore3.56
Similarity0.63
CCC(=O)C1(c2ccccc2)CCCN(Cc2ccccc2)CCN(CCOCCO)CC1
C28H40N2O3
MolWeight452.3
TPSA53.01
logP3.63
QED0.55
SAscore3.23
Similarity0.62
CCC(=O)C1(c2ccccc2)CCN(C2(CCOCCO)CCOCC2=O)CC1
C23H33NO5
MolWeight403.24
TPSA76.07
logP2.3
QED0.64
SAscore3.61
Similarity0.62
CCC(=O)C1(c2ccccc2)CCN(C[C@]2(CCO)CCOC2=O)CC1
C21H29NO4
MolWeight359.21
TPSA66.84
logP2.26
QED0.76
SAscore3.43
Similarity0.59
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)305.42
???
Molecular Refractivity (MR)86.997
???
Volume301
???
Density1.015
???
pKa6.943
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot8
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig13
???
Flexibility0.615
???
Stereo Centers0
???
TPSA49.77
???
logS-1.824
???
logP2.008
???
Medicinal Chemistry
QED0.747
???
SAscore2.375
???
SCscore3.919
???
Fsp30.611
???
NPscore-0.444
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.06
???
MDCK Permeability2.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB63.015%
???
VD1.676
???
BBB Penetration+++
???
Fu65.148%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.596
???
T1/20.533
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.02
???
IGC500.744
???
LC50FM3.739
???
LC50DM7.583
???
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 Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???