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N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
Optimized 10
N#Cc1cccc(-c2c[nH]c3nccc(NCCN4CCOCC4)c23)c1
C20H21N5O
MolWeight347.42
TPSA76.97
logP2.85
QED0.74
SAscore2.54
Similarity0.61
OCc1cccc(Cc2c[nH]c3ncnc(N4CCOCC4)c23)c1
C18H20N4O2
MolWeight324.38
TPSA74.27
logP1.88
QED0.77
SAscore2.48
Similarity0.6
Cn1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c2c3=O)c1
C16H17N5O2
MolWeight311.35
TPSA76.04
logP1.16
QED0.77
SAscore3.61
Similarity0.59
Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(=O)CC4)c23)c1O
C18H18N4O3
MolWeight338.37
TPSA91.34
logP2.39
QED0.7
SAscore2.8
Similarity0.51
C#Cc1ccccc1-c1c[nH]c2ncnc(N3CCN(C)CC3)c12
C19H19N5
MolWeight317.4
TPSA48.05
logP2.36
QED0.74
SAscore2.69
Similarity0.48
Cc1cccc(-c2c[nH]c3nc(N4CCOCC4)ncc23)c1Cl
C17H17ClN4O
MolWeight328.8
TPSA54.04
logP3.42
QED0.78
SAscore2.56
Similarity0.45
Cc1cc(-c2ccc3ncnc(N4CCOCC4)c3c2)ccn1
C18H18N4O
MolWeight306.37
TPSA51.14
logP2.84
QED0.73
SAscore2.24
Similarity0.45
COc1cccc(-c2ccnc3nccc(N4CCOCC4)c23)c1C#N
C20H18N4O2
MolWeight346.39
TPSA71.27
logP3.01
QED0.73
SAscore2.59
Similarity0.43
O=C(c1c[nH]c2nccc(-c3ccccc3)c12)N1CCOCC1
C18H17N3O2
MolWeight307.35
TPSA58.22
logP2.7
QED0.79
SAscore2.22
Similarity0.42
N#CC1CCCN(c2c[nH]c3ncnc(-c4ccncc4)c3c2=O)C1
C18H16N6O
MolWeight332.37
TPSA98.56
logP2.12
QED0.77
SAscore3.46
Similarity0.38
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)305.34
???
Molecular Refractivity (MR)87.072
???
Volume269
???
Density1.135
???
pKa5.315
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot2
???
nRing4
???
MaxRing9
???
nHet6
???
fChar0
???
nRig23
???
Flexibility0.087
???
Stereo Centers0
???
TPSA77.83
???
logS-4.317
???
logP2.333
???
Medicinal Chemistry
QED0.786
???
SAscore2.509
???
SCscore3.973
???
Fsp30.235
???
NPscore-1.512
???
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 Permeability1.008
???
MDCK Permeability2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.835%
???
VD2.178
???
BBB Penetration-
???
Fu33.037%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL0.826
???
T1/20.144
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.016
???
IGC501.042
???
LC50FM3.984
???
LC50DM9.46
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???