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CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
Optimized 10
CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5ccccn5)ccc4=O)c3)nc2)CC1
C27H28N6O2
MolWeight468.23
TPSA86.03
logP3.08
QED0.41
SAscore2.61
Similarity0.76
CN1CCC(COc2cnc(-c3cccc(CN4CC=CC(c5cccc(C#N)c5)=N4)c3)nc2)CC1
C29H30N6O
MolWeight478.25
TPSA77.64
logP4.21
QED0.5
SAscore3.08
Similarity0.74
CN1CCC(COc2cnc(-c3cccc(CN4CC(c5ccccc5)=N4)c3)nc2)CC1
C26H29N5O
MolWeight427.24
TPSA53.85
logP4.0
QED0.57
SAscore2.63
Similarity0.63
CN1CCC(COc2cnc(-c3cccc(CNN=C(C=C=O)c4cccc(C#N)c4)c3)nc2)CC1
C28H28N6O2
MolWeight480.23
TPSA103.5
logP3.26
QED0.28
SAscore3.17
Similarity0.63
CN1CCC(COc2cnc(-c3cccc(Cn4ccc(=O)cn4)c3)nc2)CC1
C22H25N5O2
MolWeight391.2
TPSA73.14
logP2.63
QED0.64
SAscore2.66
Similarity0.61
CN1CCC(COc2cnc(-c3cccc(Cn4ncccc4=O)c3)nc2)C1
C21H23N5O2
MolWeight377.19
TPSA73.14
logP2.3
QED0.65
SAscore2.91
Similarity0.6
CN1CCC(COc2cnc(-c3cccc(-c4ncccc4C#N)c3)nc2)CC1
C23H23N5O
MolWeight385.19
TPSA74.93
logP3.45
QED0.67
SAscore2.53
Similarity0.6
CN1CCC(COc2cnc(-c3cccc(CN4CC=CC(C#N)=N4)c3)nc2)CC1
C23H26N6O
MolWeight402.22
TPSA77.64
logP3.02
QED0.74
SAscore3.17
Similarity0.59
CN1CCC(COc2cnc(-c3cccc(CN4CC(c5ccccn5)=N4)c3)nc2)CC1
C25H28N6O
MolWeight428.23
TPSA66.74
logP3.15
QED0.57
SAscore2.78
Similarity0.59
CN1CCC(COc2cnc(-c3cccc(CN4CC=CCC4)c3)nc2)CC1
C23H30N4O
MolWeight378.24
TPSA41.49
logP3.7
QED0.72
SAscore2.62
Similarity0.54
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)492.58
???
Molecular Refractivity (MR)140.934
???
Volume450
???
Density1.095
???
pKa5.298
???
Check Acidbase
???
nHA8
???
nHD0
???
nRot7
???
nRing5
???
MaxRing6
???
nHet8
???
fChar0
???
nRig32
???
Flexibility0.219
???
Stereo Centers0
???
TPSA96.93
???
logS-5.023
???
logP4.008
???
Medicinal Chemistry
QED0.385
???
SAscore2.668
???
SCscore4.732
???
Fsp30.276
???
NPscore-1.73
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.514
???
MDCK Permeability1.1e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%++
???
F30%++
???
Distribution
PPB89.646%
???
VD1.209
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL1.337
???
T1/20.728
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.597
???
IGC502.474
???
LC50FM5.864
???
LC50DM5.982
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor--
???