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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1
Optimized 10
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccc(=O)oc23)c1
C27H26N6O4
MolWeight498.2
TPSA112.83
logP3.71
QED0.37
SAscore2.72
Similarity0.85
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOC4)cc3)nc3ccoc23)c1
C24H21N5O4
MolWeight443.16
TPSA101.75
logP4.33
QED0.4
SAscore2.87
Similarity0.79
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2O)c1
C24H26N6O3
MolWeight446.21
TPSA102.85
logP3.6
QED0.47
SAscore2.58
Similarity0.76
C=CC(=O)Nc1cccc(Oc2nc(N3CCN(C)CC3)nc3ccoc23)c1
C20H21N5O3
MolWeight379.16
TPSA83.73
logP3.02
QED0.68
SAscore2.68
Similarity0.71
C=CC(=O)Nc1cccc(OC2N=C(Nc3ccc(N4CCN(C)CC4)cc3)N=CC2=O)c1
C24H26N6O3
MolWeight446.21
TPSA98.63
logP2.53
QED0.66
SAscore3.4
Similarity0.63
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOC4)cc3)ncc2C)c1
C23H23N5O3
MolWeight417.18
TPSA88.61
logP4.06
QED0.56
SAscore2.66
Similarity0.61
C=CC(=O)Nc1cccc(OC2N=C(Nc3ccc(N4CCN(C)CC4)cc3)N=CC=COC2=N)c1
C26H29N7O3
MolWeight487.23
TPSA114.64
logP3.14
QED0.54
SAscore4.17
Similarity0.61
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(-n4cccc4)cc3)ncc2O)c1
C23H19N5O3
MolWeight413.15
TPSA101.3
logP4.33
QED0.38
SAscore2.63
Similarity0.52
C=CC(=O)Nc1cccc(OC2=CONC(Nc3ccc(N4CCNC4)cc3)=N2)c1
C21H22N6O3
MolWeight406.18
TPSA99.25
logP2.43
QED0.55
SAscore3.23
Similarity0.51
C=CC(=O)Nc1cccc(Oc2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)c1
C21H17N7O2
MolWeight399.14
TPSA106.85
logP3.49
QED0.46
SAscore2.58
Similarity0.5
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)470.53
???
Molecular Refractivity (MR)136.581
???
Volume418
???
Density1.126
???
pKa5.602
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot7
???
nRing5
???
MaxRing9
???
nHet9
???
fChar0
???
nRig30
???
Flexibility0.233
???
Stereo Centers0
???
TPSA95.76
???
logS-6.244
???
logP4.635
???
Medicinal Chemistry
QED0.377
???
SAscore2.709
???
SCscore4.846
???
Fsp30.192
???
NPscore-1.206
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.396
???
MDCK Permeability5.2e-06
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.001%
???
VD3.278
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.169
???
T1/20.585
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.465
???
IGC502.643
???
LC50FM6.124
???
LC50DM6.542
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule7 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor++
???