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CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
Optimized 10
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1C(N)=O
C16H17FN4O3
MolWeight332.13
TPSA106.34
logP2.36
QED0.75
SAscore2.19
Similarity0.79
CCOC(=O)Nc1ccc(NCc2ccc(F)cn2)nc1N
C14H16FN5O2
MolWeight305.13
TPSA102.16
logP2.03
QED0.78
SAscore2.41
Similarity0.72
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1C[C@]1(N)CCO1
C19H23FN4O3
MolWeight374.18
TPSA98.5
logP2.92
QED0.69
SAscore3.18
Similarity0.7
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N1CC(N)C1=O
C18H20FN5O3
MolWeight373.16
TPSA109.58
logP1.82
QED0.67
SAscore3.03
Similarity0.7
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nn1
C14H15FN4O2
MolWeight290.12
TPSA76.14
logP2.92
QED0.89
SAscore2.06
Similarity0.69
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N1C[C@H](N)C(=O)O1
C18H20FN5O4
MolWeight389.15
TPSA118.81
logP1.88
QED0.69
SAscore3.32
Similarity0.68
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1C(N)c1ccco1
C20H21FN4O3
MolWeight384.16
TPSA102.41
logP3.77
QED0.57
SAscore3.0
Similarity0.67
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N1CC(=O)NC1=O
C18H18FN5O4
MolWeight387.13
TPSA112.66
logP2.26
QED0.66
SAscore2.54
Similarity0.66
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N1CC[C@H](C(N)=O)C1
C20H24FN5O3
MolWeight401.19
TPSA109.58
logP2.47
QED0.66
SAscore2.79
Similarity0.66
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N1CCO[C@H](C(=O)N(C)C)C1N
C22H29FN6O4
MolWeight460.22
TPSA122.05
logP2.13
QED0.57
SAscore3.59
Similarity0.59
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)304.33
???
Molecular Refractivity (MR)83.021
???
Volume271
???
Density1.123
???
pKa5.755
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot5
???
nRing2
???
MaxRing6
???
nHet7
???
fChar0
???
nRig13
???
Flexibility0.385
???
Stereo Centers0
???
TPSA89.27
???
logS-3.79
???
logP2.983
???
Medicinal Chemistry
QED0.79
???
SAscore2.109
???
SCscore2.846
???
Fsp30.2
???
NPscore-1.579
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.303
???
MDCK Permeability3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.928%
???
VD1.112
???
BBB Penetration+++
???
Fu19.899%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate-
???
Excretion
CL0.638
???
T1/20.84
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI+++
???
AMES Toxicity++
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.205
???
IGC501.145
???
LC50FM4.842
???
LC50DM8.679
???
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 Rule6 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???