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CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
Optimized 10
CCC1(C2=CCCCCC2)C(=O)NC(=O)N(CCO)C(=O)NC1=O
C16H23N3O5
MolWeight337.16
TPSA115.81
logP1.69
QED0.52
SAscore3.06
Similarity0.66
CCC1(c2cncc(C3=CCCCCC3)c2)C(=O)NC(=O)NC1=O
C18H21N3O3
MolWeight327.16
TPSA88.16
logP2.62
QED0.83
SAscore2.98
Similarity0.62
CCC1(C2=CCCCCC2)C(=O)N=C(C(=O)O)NC1=O
C14H18N2O4
MolWeight278.13
TPSA95.83
logP1.75
QED0.6
SAscore3.72
Similarity0.62
C=CCN1CC(C2(CC)C(=O)NC(=O)NC2=O)=CCCCCCC1(C)C
C20H31N3O3
MolWeight361.24
TPSA78.51
logP3.37
QED0.6
SAscore3.75
Similarity0.61
CCC1(C2=CCCCCC2)C(=O)NC(=O)N(C2CC2)C1=O
C16H22N2O3
MolWeight290.16
TPSA66.48
logP3.29
QED0.64
SAscore3.4
Similarity0.61
CCC1(C2=CCCCCC2)CCCNC(=O)NC(=O)NC1=O
C16H25N3O3
MolWeight307.19
TPSA87.3
logP2.47
QED0.69
SAscore3.98
Similarity0.6
CCC1(C2=CCCCCC2)C(=O)NC(=O)NC(=O)N(C2=CCCCCC2)C(=O)NC1=O
C22H30N4O5
MolWeight430.22
TPSA124.68
logP4.14
QED0.47
SAscore4.15
Similarity0.56
CCC1(C2=CCCCCC2)C(=O)NC(=O)C1(C)C
C15H23NO2
MolWeight249.17
TPSA46.17
logP3.4
QED0.6
SAscore3.66
Similarity0.55
CCCCN1CCCCC(C2(CC)C(=O)NC(=O)NC2=O)=CC1=O
C17H25N3O4
MolWeight335.18
TPSA95.58
logP2.01
QED0.74
SAscore3.05
Similarity0.55
CCC1(C2=CCCCCC2)C(=O)NC(=O)N(C)c2ccccc2C1=O
C20H24N2O3
MolWeight340.18
TPSA66.48
logP3.99
QED0.66
SAscore3.26
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)250.3
???
Molecular Refractivity (MR)65.573
???
Volume231
???
Density1.084
???
pKa8.965
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot2
???
nRing2
???
MaxRing7
???
nHet5
???
fChar0
???
nRig16
???
Flexibility0.125
???
Stereo Centers0
???
TPSA75.27
???
logS-2.914
???
logP1.639
???
Medicinal Chemistry
QED0.578
???
SAscore2.906
???
SCscore2.62
???
Fsp30.615
???
NPscore0.426
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.931
???
MDCK Permeability-5.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB61.877%
???
VD0.938
???
BBB Penetration+++
???
Fu58.278%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.854
???
T1/20.063
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.17
???
IGC500.4
???
LC50FM4.074
???
LC50DM10.226
???
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 Rule1 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---
???