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Cn1ncc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)c21
Cn1ncc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)c21
Optimized 10
Cn1ncc2ncnc(NCCc3cnc(NC(=O)C(F)(F)F)s3)c21
C13H12F3N7OS
MolWeight371.08
TPSA97.62
logP2.1
QED0.71
SAscore2.95
Similarity0.68
Cn1ncc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)o3)c21
C18H17ClN8O2
MolWeight412.12
TPSA122.79
logP2.73
QED0.44
SAscore2.87
Similarity0.62
Cn1ncc2ncnc(NCCc3cnc(Nc4cccc(F)c4C4CC4)s3)c21
C20H20FN7S
MolWeight409.15
TPSA80.55
logP3.74
QED0.48
SAscore2.99
Similarity0.56
Cn1ncc2ncnc(NCCc3ccc(C(F)(F)F)cc3)c21
C15H14F3N5
MolWeight321.12
TPSA55.63
logP3.35
QED0.8
SAscore2.46
Similarity0.54
Cn1ncc2ncnc(NCCNc3cnc(-c4cccc(C(F)(F)F)c4F)s3)c21
C18H15F4N7S
MolWeight437.1
TPSA80.55
logP3.57
QED0.35
SAscore3.15
Similarity0.53
Cc1c(F)cccc1NC(=O)NC1=NC=C(CCNc2ncnc3cnn(C)c23)[SH]1C
C20H23FN8OS
MolWeight442.17
TPSA109.12
logP2.74
QED0.45
SAscore4.1
Similarity0.5
Cn1c(CCNc2ncnc3cnn(C)c23)cnc1C(F)(F)F
C13H14F3N7
MolWeight325.13
TPSA73.45
logP2.26
QED0.79
SAscore3.11
Similarity0.49
Cn1ncc2ncnc(NCCNC(=O)c3cccc(F)c3)c21
C15H15FN6O
MolWeight314.13
TPSA84.73
logP1.71
QED0.69
SAscore2.41
Similarity0.48
O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2c[nH]nccncn2)s1
C17H17ClN8OS
MolWeight416.09
TPSA120.51
logP2.95
QED0.49
SAscore3.24
Similarity0.48
Cn1ncc2ncnc(NCCc3ccc(NC(=O)n4cccn4)nc3)c21
C17H17N9O
MolWeight363.16
TPSA115.44
logP1.58
QED0.55
SAscore2.93
Similarity0.48
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)462.46
???
Molecular Refractivity (MR)114.697
???
Volume369
???
Density1.253
???
pKa4.103
???
Check Acidbase
???
nHA8
???
nHD3
???
nRot6
???
nRing4
???
MaxRing9
???
nHet13
???
fChar0
???
nRig22
???
Flexibility0.273
???
Stereo Centers0
???
TPSA109.65
???
logS-5.443
???
logP4.137
???
Medicinal Chemistry
QED0.397
???
SAscore2.802
???
SCscore4.779
???
Fsp30.211
???
NPscore-2.179
???
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 Permeability0.283
???
MDCK Permeability1.0e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.859
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.122
???
T1/20.731
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.524
???
IGC502.145
???
LC50FM5.849
???
LC50DM6.875
???
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 Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???