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CCC1(c2ccccc2)C(=O)NCNC1=O
CCC1(c2ccccc2)C(=O)NCNC1=O
Optimized 10
CCC1(c2ccccc2)C(=O)NCN(C)C1=O
C13H16N2O2
MolWeight232.12
TPSA49.41
logP1.13
QED0.77
SAscore3.08
Similarity0.64
CCC1(c2ccccc2)C(=O)NCNc2cccnc21
C16H17N3O
MolWeight267.14
TPSA54.02
logP1.72
QED0.88
SAscore3.33
Similarity0.61
CCC1(c2ccccc2)C(=O)NCN=C1Cl
C12H13ClN2O
MolWeight236.07
TPSA41.46
logP1.88
QED0.84
SAscore3.44
Similarity0.61
CCC1(c2ccccc2)C(=O)OC1=O
C11H10O3
MolWeight190.06
TPSA43.37
logP1.97
QED0.52
SAscore2.57
Similarity0.58
CCC1(c2ccco2)C(=O)NCNC1=O
C10H12N2O3
MolWeight208.08
TPSA71.34
logP0.26
QED0.68
SAscore3.39
Similarity0.58
CCN=C1CNC(=O)C1(CC)c1ccccc1
C14H18N2O
MolWeight230.14
TPSA41.46
logP1.83
QED0.85
SAscore3.44
Similarity0.58
CCCCN1CNC(=O)C(CC)(c2ccccc2)C(=O)NC1=O
C17H23N3O3
MolWeight317.17
TPSA78.51
logP1.76
QED0.81
SAscore3.15
Similarity0.56
CCC1(c2ccccc2)C(=O)NCCCNC(=O)/C1=C/C#N
C17H19N3O2
MolWeight297.15
TPSA81.99
logP1.69
QED0.64
SAscore3.99
Similarity0.55
CCC1(c2ccccc2)CNC(=O)C(CC)(c2ccccc2)C(=O)NCNC1=O
C23H27N3O3
MolWeight393.21
TPSA87.3
logP1.96
QED0.69
SAscore4.14
Similarity0.55
CCC1(c2ccccc2)C(=O)NCNC(=O)N(CCOC)C(=O)N(C)CNC1=O
C19H27N5O5
MolWeight405.2
TPSA120.08
logP1.01
QED0.6
SAscore4.04
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)218.26
???
Molecular Refractivity (MR)59.563
???
Volume200
???
Density1.091
???
pKa7.831
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot2
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig14
???
Flexibility0.143
???
Stereo Centers0
???
TPSA58.2
???
logS-2.529
???
logP0.538
???
Medicinal Chemistry
QED0.712
???
SAscore2.77
???
SCscore2.78
???
Fsp30.333
???
NPscore0.211
???
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 Permeability0.989
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB28.122%
???
VD0.765
???
BBB Penetration+++
???
Fu72.816%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.906
???
T1/20.168
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.194
???
IGC50-0.604
???
LC50FM2.652
???
LC50DM9.529
???
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 Rule2 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---
???