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COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
Optimized 10
CC1=C(C(=O)N2CCC(n3cccn3)CC2)CCCN1c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
C28H32N8O2
MolWeight512.62
TPSA90.7
logP3.77
QED0.53
SAscore3.21
Similarity0.54
COc1cc(C(=O)N2CCCc3nc4ccccc4n3CC2)ccc1Nc1ncc2c(n1)N(C)CCCCC2
C30H35N7O2
MolWeight525.66
TPSA88.41
logP4.83
QED0.41
SAscore2.76
Similarity0.49
CNc1c(C(=O)N2CCC(N3CCN(C)CC3)CC2)cccc1N(C)c1ncc2c(C)cc(=O)n(C)c2n1
C28H38N8O2
MolWeight518.67
TPSA89.84
logP2.3
QED0.55
SAscore3.06
Similarity0.46
COc1cccc(C(=O)N2CCC(N3CCN(C)C[C@@H]3C)CC2)c1Nc1ncc2c(n1)N(C)C(=O)C2(C)C
C28H39N7O3
MolWeight521.67
TPSA94.14
logP2.72
QED0.64
SAscore3.54
Similarity0.46
C=CN(C)c1cc(C(=O)N2CCC(N3CCN(C)CC3)C2)ccc1NCc1nccc2c1cnn2-c1ccccc1
C32H38N8O
MolWeight550.71
TPSA72.77
logP4.07
QED0.35
SAscore3.53
Similarity0.43
COc1cc(C(=O)N2CCC[C@H](N3CCN(C)CC3)CC2)ccc1N1CCC(C)(C)N(C(=O)N(C)C)C1
C28H46N6O3
MolWeight514.72
TPSA62.81
logP2.87
QED0.62
SAscore3.32
Similarity0.42
COc1cc(C(=O)N2CCCN(C)CC2)ccc1C(=O)N[C@H]1CCN(c2ccccc2)c2ncccc21
C29H33N5O3
MolWeight499.62
TPSA78.01
logP3.88
QED0.57
SAscore2.93
Similarity0.42
COc1cc(C(=O)N2CCC3(C=CC=CN3C)CC2)ccc1Nc1ncccc1N1CC(=O)N(C)C1=O
C27H30N6O4
MolWeight502.58
TPSA98.32
logP3.22
QED0.63
SAscore3.73
Similarity0.41
COc1ccc(C(=O)N2CCCC2)cc1C1=Nc2ccccc2-c2ccc(OC3CCN(C)CC3)cc2N1C=N
C32H35N5O3
MolWeight537.66
TPSA81.46
logP5.58
QED0.33
SAscore3.04
Similarity0.4
COc1cc(CCN2CCC(n3ccn(C)c3=O)CC2)ccc1N1C(=O)c2ccccc2N(C)c2ccncc21
C31H34N6O3
MolWeight538.65
TPSA75.84
logP4.53
QED0.36
SAscore2.98
Similarity0.4
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)570.7
???
Molecular Refractivity (MR)163.543
???
Volume516
???
Density1.106
???
pKa5.96
???
Check Acidbase
???
nHA9
???
nHD1
???
nRot5
???
nRing6
???
MaxRing15
???
nHet11
???
fChar0
???
nRig37
???
Flexibility0.135
???
Stereo Centers0
???
TPSA97.38
???
logS-4.783
???
logP3.439
???
Medicinal Chemistry
QED0.495
???
SAscore2.819
???
SCscore4.819
???
Fsp30.419
???
NPscore-1.211
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.771
???
MDCK Permeability-3.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.478%
???
VD1.68
???
BBB Penetration---
???
Fu28.986%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL2.039
???
T1/20.079
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.345
???
IGC501.912
???
LC50FM5.86
???
LC50DM4.981
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???