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C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Optimized 10
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C)C2CCC2)cc1
C24H27N7O
MolWeight429.23
TPSA132.7
logP2.51
QED0.49
SAscore3.68
Similarity0.65
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC2CCC2)cc1
C22H23N7O
MolWeight401.2
TPSA132.7
logP1.43
QED0.54
SAscore3.31
Similarity0.64
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC2COC(=O)C2)cc1
C22H21N7O3
MolWeight431.17
TPSA159.0
logP0.65
QED0.38
SAscore3.83
Similarity0.62
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N=C(O)C2CCC2)cc1
C23H23N7O2
MolWeight429.19
TPSA153.26
logP2.17
QED0.31
SAscore3.72
Similarity0.61
C#CCC=C(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCC(=O)O)cc1
C21H19N7O3
MolWeight417.15
TPSA170.0
logP0.67
QED0.41
SAscore3.1
Similarity0.56
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(-c2ccccc2)cc1
C23H20N6
MolWeight380.17
TPSA103.6
logP3.08
QED0.51
SAscore3.16
Similarity0.52
C#CCC(Cc1cnc2nc(N)nc-2[nH]1)c1ccc(C(=O)CCC(=O)O)cc1
C20H19N5O3
MolWeight377.15
TPSA134.85
logP1.79
QED0.4
SAscore3.44
Similarity0.5
C#CCC(Cc1cnc2nc(N)[nH]c2n1)c1ccc(C(=O)O)cc1
C17H15N5O2
MolWeight321.12
TPSA117.78
logP0.75
QED0.62
SAscore3.44
Similarity0.5
C#CCC(Cc1cnc2nc(N)nc-2[n-]1)c1ccc([C@@H](C)CCC(=O)O)cc1
C21H22N5O2-
MolWeight376.18
TPSA116.09
logP2.41
QED0.58
SAscore4.38
Similarity0.47
C#CCC(CC1=CN=C2N=C(N)N=C(N)C12)c1ccc(C(=O)NCC(=O)O)cc1
C20H20N6O3
MolWeight392.16
TPSA155.52
logP0.42
QED0.5
SAscore4.27
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)477.48
???
Molecular Refractivity (MR)126.05
???
Volume417
???
Density1.145
???
pKa4.136
???
Check Acidacid
???
nHA9
???
nHD5
???
nRot10
???
nRing3
???
MaxRing10
???
nHet12
???
fChar0
???
nRig21
???
Flexibility0.476
???
Stereo Centers2
???
TPSA207.3
???
logS-4.03
???
logP0.982
???
Medicinal Chemistry
QED0.26
???
SAscore3.645
???
SCscore4.374
???
Fsp30.261
???
NPscore-0.199
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.224
???
MDCK Permeability-5.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.699%
???
VD0.554
???
BBB Penetration---
???
Fu41.878%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.8
???
T1/20.999
???
Toxicity
hERG Blockers+
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.344
???
IGC502.479
???
LC50FM4.794
???
LC50DM6.524
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???