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CN(C#N)NC(=O)OC(C)(C)C
CN(C#N)NC(=O)OC(C)(C)C
Optimized 10
CN(C#N)NC(=O)OC(C)(C)c1ccccc1
C12H15N3O2
MolWeight233.12
TPSA65.36
logP2.04
QED0.49
SAscore2.84
Similarity0.49
CN(C#N)NC(=O)OC(C)(C)CCN(C)C(=O)NC1CC1
C13H23N5O3
MolWeight297.18
TPSA97.7
logP0.94
QED0.43
SAscore3.25
Similarity0.44
CN(C#N)NC(=O)OC(C)(C)CCN(C)C1CCSCC1
C14H26N4O2S
MolWeight314.18
TPSA68.6
logP2.36
QED0.46
SAscore3.51
Similarity0.43
CN(C#N)NC(=O)OC(C)(C)CCn1nnnc1C(F)(F)F
C10H14F3N7O2
MolWeight321.12
TPSA108.96
logP0.86
QED0.49
SAscore3.51
Similarity0.4
CCN(CCC(C)(C)OC(=O)NN(C)C#N)N=C1CC(C)(C)C=CS1
C17H29N5O2S
MolWeight367.2
TPSA80.96
logP3.25
QED0.42
SAscore4.34
Similarity0.37
CCN(CCC(C)(C)OC(=O)NN(C)C#N)NC(=O)OC1CC(C)(C)C1
C17H31N5O4
MolWeight369.24
TPSA106.93
logP2.57
QED0.38
SAscore3.67
Similarity0.36
CN(C#N)NC(=O)OC(C)(C)CCN(C)n1c(=O)oc2ccccc21
C16H21N5O4
MolWeight347.16
TPSA103.74
logP1.31
QED0.48
SAscore3.54
Similarity0.36
CN(C#N)NC(=O)OC(C)(C)CCN(C#N)NC(=O)OC(C)(C)c1ccco1
C17H24N6O5
MolWeight392.18
TPSA143.86
logP1.93
QED0.39
SAscore4.01
Similarity0.35
CN(C#N)NC(=O)OC(C)(C)CCN(C#N)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
C19H32N8O5
MolWeight452.25
TPSA154.27
logP1.47
QED0.34
SAscore3.59
Similarity0.34
CN(C#N)NC(=O)OC(C)(C)CCN(C#N)NC(=O)OC1COC(=O)C1
C14H20N6O6
MolWeight368.14
TPSA157.02
logP0.04
QED0.21
SAscore4.47
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)171.1
???
Molecular Refractivity (MR)42.75
???
Volume172.29
???
Density0.99
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot4
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig2
???
Flexibility2.0
???
Stereo Centers0
???
TPSA65.36
???
logS-1.285
???
logP1.016
???
Medicinal Chemistry
QED0.36
???
SAscore3.09
???
SCscore1.797
???
Fsp30.71
???
NPscore-0.89
???
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 Permeability0.786
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB8.863%
???
VD1.015
???
BBB Penetration+++
???
Fu82.534%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL5.648
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT+++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+++
???
Carcinogencity---
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.159
???
IGC500.212
???
LC50FM2.962
???
LC50DM4.615
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???