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Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
Optimized 10
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NCCOC(=O)O)cc21
C18H15BrClFN4O4
MolWeight483.99
TPSA105.48
logP3.68
QED0.36
SAscore2.73
Similarity0.74
Cn1cnc2c(F)cc(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)c21
C17H15BrClFN4O3
MolWeight456.0
TPSA88.41
logP3.15
QED0.39
SAscore2.95
Similarity0.7
CNC=NC1=C(F)C(Nc2ccc(Br)cc2Cl)=C(C(=O)NOCCO)C1
C16H17BrClFN4O3
MolWeight446.02
TPSA94.98
logP2.24
QED0.21
SAscore3.66
Similarity0.5
Cn1cnc2c(F)c(NC(=O)OCCO)c(Cl)cc21
C11H11ClFN3O3
MolWeight287.05
TPSA76.38
logP1.72
QED0.9
SAscore2.68
Similarity0.49
Cc1ncc(F)c(Nc2ccc(Br)cc2Cl)c1C(=O)NO
C13H10BrClFN3O2
MolWeight372.96
TPSA74.25
logP3.18
QED0.56
SAscore2.66
Similarity0.47
Cn1cnc2c(F)c(NNC(=O)c3cccs3)c(C(=O)NCCCO)cc21
C17H18FN5O3S
MolWeight391.11
TPSA108.28
logP0.58
QED0.36
SAscore2.75
Similarity0.44
COCC(O)CONC(=O)Nc1cc2c(ncn2C)c(F)c1-c1ccccc1Cl
C19H20ClFN4O4
MolWeight422.12
TPSA97.64
logP2.64
QED0.51
SAscore3.35
Similarity0.43
CCOC(=O)c1cc2c(ncn2C)c(F)c1NN=Cc1ccc(Br)s1
C16H14BrFN4O2S
MolWeight424.0
TPSA68.51
logP4.15
QED0.38
SAscore2.93
Similarity0.42
Cn1cccc1C(=O)Nc1c(Br)cc2c(ncn2C)c1F
C14H12BrFN4O
MolWeight350.02
TPSA51.85
logP2.82
QED0.77
SAscore2.73
Similarity0.41
Cn1cnc2c(F)c(NC3=CC=CS3=O)c(Cl)cc21
C12H9ClFN3OS
MolWeight297.01
TPSA46.92
logP2.5
QED0.93
SAscore4.24
Similarity0.41
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)457.69
???
Molecular Refractivity (MR)103.611
???
Volume331
???
Density1.383
???
pKa4.627
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot6
???
nRing3
???
MaxRing9
???
nHet10
???
fChar0
???
nRig17
???
Flexibility0.353
???
Stereo Centers0
???
TPSA88.41
???
logS-5.313
???
logP3.526
???
Medicinal Chemistry
QED0.389
???
SAscore2.833
???
SCscore4.368
???
Fsp30.176
???
NPscore-1.227
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.398
???
MDCK Permeability-7.4e-07
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.734%
???
VD2.338
???
BBB Penetration---
???
Fu17.756%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL1.302
???
T1/20.948
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+++
???
AMES Toxicity--
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.95
???
IGC502.473
???
LC50FM5.817
???
LC50DM6.34
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???