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CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
Optimized 10
COC(=O)c1cc2ncc(CN3CCN(c4ccc(OC)nc4)CC3)cc2[nH]c1=O
C21H23N5O4
MolWeight409.45
TPSA100.65
logP1.44
QED0.63
SAscore2.5
Similarity0.65
CCOc1cc2ncc(CN3CCN(c4cnc(C#N)c(C#N)c4)CC3)cc2c(=O)[nH]1
C22H21N7O2
MolWeight415.46
TPSA121.93
logP1.78
QED0.67
SAscore3.03
Similarity0.47
CCc1cc2ncc(C(=O)N3CCN(Cc4ccc(N(C)C)nc4)CC3=O)cc2[nH]1
C22H26N6O2
MolWeight406.49
TPSA85.43
logP2.07
QED0.65
SAscore2.83
Similarity0.46
C=CCC(=O)c1ccnc(CN2CCN(c3cnc(C(=O)NC)c(F)c3)CC2)c1
C21H24FN5O2
MolWeight397.45
TPSA78.43
logP2.06
QED0.57
SAscore2.74
Similarity0.44
CNC(=O)C(C)(C)c1cc(N2CCN(Cc3cnc(C)c(C)c3)CC2)ncc1Cl
C22H30ClN5O
MolWeight415.97
TPSA61.36
logP3.09
QED0.81
SAscore2.77
Similarity0.42
Cc1cc2ncc(CN3CCN(c4ccc(C(=O)N(C)C)s4)CC3)cc2nn1
C20H24N6OS
MolWeight396.52
TPSA65.46
logP2.42
QED0.68
SAscore2.76
Similarity0.42
CNC(=O)c1ccc(N2CCN(Cc3cnc(OC)c(O)c3)CC2=O)cc1S
C19H22N4O4S
MolWeight402.48
TPSA95.0
logP1.29
QED0.65
SAscore2.85
Similarity0.41
CNC(=O)C1=Nc2c(CN3CCN(CNc4ccc(C)c(=O)[nH]4)CC3)ccnc21
C20H25N7O2
MolWeight395.47
TPSA105.72
logP0.45
QED0.66
SAscore3.27
Similarity0.41
CCc1cncc(N2CCN(Cc3nc4ccc(C(=O)OC)cc4[nH]3)C(=O)C2)c1
C21H23N5O3
MolWeight393.45
TPSA91.42
logP2.16
QED0.67
SAscore2.59
Similarity0.41
CCc1cc2cnc(CN3CCN(C(=O)Cn4cc(C)[nH]c4=O)CC3)cc2cn1
C21H26N6O2
MolWeight394.48
TPSA87.12
logP1.33
QED0.71
SAscore2.83
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)406.49
???
Molecular Refractivity (MR)116.859
???
Volume371
???
Density1.096
???
pKa5.232
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot5
???
nRing4
???
MaxRing10
???
nHet8
???
fChar0
???
nRig25
???
Flexibility0.2
???
Stereo Centers0
???
TPSA94.22
???
logS-2.983
???
logP1.562
???
Medicinal Chemistry
QED0.668
???
SAscore2.549
???
SCscore4.734
???
Fsp30.364
???
NPscore-1.511
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.727
???
MDCK Permeability-1.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.697%
???
VD0.853
???
BBB Penetration++
???
Fu28.847%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL0.665
???
T1/20.117
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.245
???
IGC501.48
???
LC50FM5.049
???
LC50DM6.74
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???