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CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Optimized 10
CCC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
C24H24N6O3
MolWeight444.19
TPSA108.27
logP3.13
QED0.51
SAscore3.02
Similarity0.84
CC#CC(=O)N1CC[C@@H](n2c(N)cn(-c3ccc(Oc4ccccc4)cc3)c2=O)C1
C23H22N4O3
MolWeight402.17
TPSA82.49
logP3.19
QED0.68
SAscore3.3
Similarity0.72
CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OC(F)(F)F)cc3)c3c(N)ncnc32)C1
C20H17F3N6O3
MolWeight446.13
TPSA108.27
logP2.29
QED0.62
SAscore3.51
Similarity0.7
CC#CC(=O)N1CC[C@@H](N2C(=O)c3ncnc(N)c3[CH]N(c3ccc(Oc4ccccc4)cc3)C2=O)C1
C27H23N6O4
MolWeight495.18
TPSA121.96
logP3.49
QED0.55
SAscore3.71
Similarity0.7
CC#CC(=O)N1CC[C@@H](n2nc(-c3cnc[nH]3)n(-c3ccc(Oc4ccccc4)cc3)c2=O)C1
C25H22N6O3
MolWeight454.18
TPSA98.04
logP3.23
QED0.47
SAscore3.46
Similarity0.66
CC#CC(=O)N1CC[C@@H](N2Cc3nc(C(C)C)nc(N)c3N(c3ccc(Oc4ccccc4)cc3)C2=O)C1
C29H30N6O3
MolWeight510.24
TPSA104.89
logP4.71
QED0.5
SAscore3.58
Similarity0.61
CC#CC(=O)N1CC[C@@H](n2cnc(-c3ccc(Oc4ccccc4)cc3)c2)C1
C23H21N3O2
MolWeight371.16
TPSA47.36
logP3.94
QED0.65
SAscore3.07
Similarity0.59
C=C(C)c1ncnc(N)c1N(C(=O)N[C@@H]1CCN(C(=O)C#CC)C1)c1ccc(Oc2ccccc2)cc1
C28H28N6O3
MolWeight496.22
TPSA113.68
logP3.86
QED0.49
SAscore3.6
Similarity0.57
CC#CC(=O)N1CC[C@@H](NC(=O)N2c3ccc(Oc4ccccc4)c(c3)-c3ncnc(N)c32)C1
C25H22N6O3
MolWeight454.18
TPSA113.68
logP3.13
QED0.59
SAscore4.22
Similarity0.56
CC#CC(=O)N1CCN(C2=C(c3ccc(Oc4ccccc4)cc3)N=C(N)C2=O)C1
C23H20N4O3
MolWeight400.15
TPSA88.23
logP2.55
QED0.8
SAscore3.03
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)454.49
???
Molecular Refractivity (MR)127.737
???
Volume399
???
Density1.139
???
pKa4.382
???
Check Acidbase
???
nHA8
???
nHD1
???
nRot4
???
nRing5
???
MaxRing9
???
nHet9
???
fChar0
???
nRig30
???
Flexibility0.133
???
Stereo Centers1
???
TPSA108.27
???
logS-5.212
???
logP2.753
???
Medicinal Chemistry
QED0.475
???
SAscore3.308
???
SCscore4.825
???
Fsp30.2
???
NPscore-0.691
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.765
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD0.92
???
BBB Penetration---
???
Fu36.826%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL0.799
???
T1/20.987
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.451
???
IGC502.167
???
LC50FM5.749
???
LC50DM7.365
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule7 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???