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CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C1=CN=C(C#N)CC1)CC2
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C1=CN=C(C#N)CC1)CC2
Optimized 10
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C1=CN=C(C3=CN=C(C#N)CC3)CC1)CC2
C26H27F2N7O
MolWeight491.22
TPSA110.44
logP3.7
QED0.7
SAscore4.47
Similarity0.82
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C1=CN=C(N3CCN(C#N)CC3)CC1)CC2
C25H30F2N8O
MolWeight496.25
TPSA104.56
logP2.38
QED0.63
SAscore4.3
Similarity0.72
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C1=CN=C(C#N)CC1)C2
C19H20F2N6
MolWeight370.17
TPSA81.01
logP2.55
QED0.87
SAscore4.83
Similarity0.7
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C#N)CC2
C16H17F2N5O
MolWeight333.14
TPSA85.72
logP1.2
QED0.79
SAscore3.82
Similarity0.69
CCN1c2c(F)ccc(F)c2C(O)=NC12CCN(C(=O)C1=CN=C(C#N)CN1)CC2
C20H20F2N6O2
MolWeight414.16
TPSA104.32
logP1.69
QED0.77
SAscore4.32
Similarity0.68
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C1=CN=C(NC3=CN=CCC3)C1)CC2
C24H27F2N7O
MolWeight467.22
TPSA98.68
logP3.3
QED0.71
SAscore4.53
Similarity0.66
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C1=CN=C(N3CCOCC3=O)C1)CC2
C23H26F2N6O3
MolWeight472.2
TPSA103.83
logP1.96
QED0.7
SAscore4.16
Similarity0.65
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C1=CN=CCC1)C2
C19H21F2N5O
MolWeight373.17
TPSA74.29
logP2.39
QED0.86
SAscore4.58
Similarity0.65
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)C1=CN=C(N)C=C(F)N1)CC2
C20H22F3N7O
MolWeight433.18
TPSA112.34
logP1.94
QED0.61
SAscore4.29
Similarity0.63
CCN1c2c(F)ccc(F)c2C(N)=NC12CCN(C(=O)c1cccnc1)CC2
C20H21F2N5O
MolWeight385.17
TPSA74.82
logP1.77
QED0.86
SAscore3.38
Similarity0.63
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)412.44
???
Molecular Refractivity (MR)109.012
???
Volume355
???
Density1.162
???
pKa6.251
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot2
???
nRing4
???
MaxRing10
???
nHet9
???
fChar0
???
nRig25
???
Flexibility0.08
???
Stereo Centers0
???
TPSA98.08
???
logS-4.063
???
logP2.471
???
Medicinal Chemistry
QED0.807
???
SAscore4.149
???
SCscore4.531
???
Fsp30.429
???
NPscore-0.708
???
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 Permeability1.364
???
MDCK Permeability1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB74.726%
???
VD2.837
???
BBB Penetration++
???
Fu35.421%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL1.204
???
T1/20.545
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.413
???
IGC501.185
???
LC50FM6.202
???
LC50DM7.507
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???