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CCC1(CC)C(=O)NC(=O)N(C)C1=O
CCC1(CC)C(=O)NC(=O)N(C)C1=O
Optimized 10
CCC1(CC)C(=O)NC(=O)N(C(C)C)C1=O
C11H18N2O3
MolWeight226.13
TPSA66.48
logP1.91
QED0.74
SAscore2.86
Similarity0.67
CC=C1N(C)C(=O)NC(=O)C1(CC)CC
C11H18N2O2
MolWeight210.14
TPSA49.41
logP2.24
QED0.76
SAscore3.27
Similarity0.67
CCC1(CC)C(=O)C(=O)N(C)C1=O
C9H13NO3
MolWeight183.09
TPSA54.45
logP0.65
QED0.35
SAscore2.99
Similarity0.64
CCC1(CC)C(=O)NC(=O)N(C)C(=O)C(CC)(CC)C(=O)NC1=O
C16H25N3O5
MolWeight339.18
TPSA112.65
logP1.82
QED0.58
SAscore3.51
Similarity0.58
CCC1(CC)C(=O)NC(=O)N(C)C(=O)NC2CSN=C21
C12H18N4O3S
MolWeight298.11
TPSA90.87
logP1.34
QED0.75
SAscore4.63
Similarity0.55
CCN1C(=O)N(C)C(=O)NC(=O)C(CC)(CC)C(=O)C1(C)C
C15H25N3O4
MolWeight311.18
TPSA86.79
logP1.83
QED0.8
SAscore3.65
Similarity0.53
CCC1(CC)C(=O)NC(=O)N(C)C(=O)c2c(C)cccc21
C16H20N2O3
MolWeight288.15
TPSA66.48
logP2.67
QED0.91
SAscore2.74
Similarity0.53
CCC1(CC)C(=O)NC(=O)N(c2ccc(C)cn2)C1=O
C14H17N3O3
MolWeight275.13
TPSA79.37
logP2.05
QED0.85
SAscore2.7
Similarity0.53
CCC1(CC)C(=O)NC(=O)N(c2cc(C)sc2C)C(=O)N(C)C1=O
C16H21N3O4S
MolWeight351.13
TPSA86.79
logP3.22
QED0.85
SAscore3.17
Similarity0.52
CCC1(CC)C(=O)NC(=O)N(C)c2cccc(CN)c21
C15H21N3O2
MolWeight275.16
TPSA75.43
logP2.14
QED0.88
SAscore2.91
Similarity0.5
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)198.22
???
Molecular Refractivity (MR)49.324
???
Volume183
???
Density1.083
???
pKa8.9
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot2
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig9
???
Flexibility0.222
???
Stereo Centers0
???
TPSA66.48
???
logS-1.855
???
logP0.501
???
Medicinal Chemistry
QED0.657
???
SAscore2.767
???
SCscore2.355
???
Fsp30.667
???
NPscore-0.134
???
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 Permeability0.832
???
MDCK Permeability-2.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB27.371%
???
VD0.597
???
BBB Penetration+++
???
Fu65.660%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.974
???
T1/20.136
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.126
???
IGC50-0.783
???
LC50FM2.599
???
LC50DM9.935
???
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 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---
???