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CC(C)=CCn1cnc(N)c2ncnc1-2
CC(C)=CCn1cnc(N)c2ncnc1-2
Optimized 10
CC(C)=CCn1cnc(N)c1-c1ncnc2nc(O)ccc12
C15H16N6O
MolWeight296.14
TPSA102.74
logP1.52
QED0.72
SAscore3.31
Similarity0.53
CC(C)=CCn1cnc(N)c1-c1nc(N)c2ncnc-2n1C1=CC=CC1
C18H20N8
MolWeight348.18
TPSA113.46
logP2.97
QED0.7
SAscore3.75
Similarity0.51
CC(C)=CCn1cnc(N)c1Oc1cncnc1
C12H15N5O
MolWeight245.13
TPSA78.85
logP1.51
QED0.83
SAscore3.08
Similarity0.5
CC(C)=CCn1cnc(N)cncnc1CNCCn1cnc(N)c2ncnc1-2
C18H25N11
MolWeight395.23
TPSA151.27
logP0.04
QED0.39
SAscore3.7
Similarity0.49
CC(C)=CCn1cnc(N)cc1=O
C9H13N3O
MolWeight179.11
TPSA60.91
logP0.59
QED0.68
SAscore2.86
Similarity0.48
CC(C)=CCn1cnc(N)c1-c1nc2cncnc2s1
C13H14N6S
MolWeight286.1
TPSA82.51
logP2.49
QED0.75
SAscore3.21
Similarity0.48
CC(C)=CCn1cnc(N)c1-n1cnc2nccnc21
C13H15N7
MolWeight269.14
TPSA87.44
logP1.19
QED0.73
SAscore3.32
Similarity0.48
CC(C)=CCn1cnc(N)cncnc1-c1ncnc2cncn12
C15H17N9
MolWeight323.16
TPSA112.7
logP0.99
QED0.73
SAscore3.76
Similarity0.46
C=CCc1ncncc(N)ncn1CC=C(C)C
C13H19N5
MolWeight245.16
TPSA69.62
logP1.27
QED0.82
SAscore3.64
Similarity0.46
CC(C)=CCn1cnc(N)cncnc1-c1cnc(Cl)c2nc[nH]c12
C16H17ClN8
MolWeight356.13
TPSA111.19
logP1.9
QED0.55
SAscore3.79
Similarity0.43
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)203.25
???
Molecular Refractivity (MR)58.282
???
Volume190
???
Density1.07
???
pKa7.193
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot2
???
nRing2
???
MaxRing9
???
nHet5
???
fChar0
???
nRig11
???
Flexibility0.182
???
Stereo Centers0
???
TPSA69.62
???
logS-2.434
???
logP1.326
???
Medicinal Chemistry
QED0.747
???
SAscore2.93
???
SCscore3.22
???
Fsp30.3
???
NPscore0.144
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.045
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB30.341%
???
VD2.925
???
BBB Penetration++
???
Fu63.849%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.716
???
T1/20.357
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.351
???
IGC50-0.625
???
LC50FM3.679
???
LC50DM10.518
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???