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Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
Optimized 10
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(=O)O)[nH]4)c3)ccc21
C24H17F3N6O3
MolWeight494.13
TPSA117.95
logP4.45
QED0.28
SAscore2.81
Similarity0.79
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc21
C19H13F6N5
MolWeight425.11
TPSA58.53
logP4.62
QED0.41
SAscore2.68
Similarity0.72
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ncc(-c4nc(C(F)(F)F)n[nH]4)cn3)ccc21
C22H14F6N8O
MolWeight520.12
TPSA106.43
logP4.68
QED0.29
SAscore3.0
Similarity0.65
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccc4nc(C(F)(F)F)cn4c3O)ccc21
C23H15F6N5O2
MolWeight507.11
TPSA76.61
logP5.63
QED0.27
SAscore2.93
Similarity0.62
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ncc(-c4ncc(F)cn4)[nH]3)ccc21
C22H15F4N7O
MolWeight469.13
TPSA93.54
logP4.71
QED0.33
SAscore2.98
Similarity0.61
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3nc4c([nH]3)-c3ncccc3C4)ccc21
C24H17F3N6O
MolWeight462.14
TPSA80.65
logP5.19
QED0.35
SAscore3.05
Similarity0.59
Cn1[nH]c(-c2nccc(Oc3ccc4c(c3)nc(Nc3ccc(C(F)(F)F)cc3)n4C)c2F)nc1=O
C23H17F4N7O2
MolWeight499.14
TPSA102.65
logP4.22
QED0.34
SAscore3.05
Similarity0.59
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3nc4c([nH]3)C=NC4)ccc21
C20H15F3N6O
MolWeight412.13
TPSA80.12
logP4.36
QED0.51
SAscore3.15
Similarity0.57
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ncc(-c4nn[nH]n4)[nH]3)ccc21
C19H14F3N9O
MolWeight441.13
TPSA122.22
logP3.61
QED0.38
SAscore3.0
Similarity0.57
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3nc4c(C(=O)O)cncc4[nH]3)ccc21
C22H15F3N6O3
MolWeight468.12
TPSA117.95
logP4.1
QED0.33
SAscore2.86
Similarity0.56
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)518.42
???
Molecular Refractivity (MR)122.335
???
Volume404
???
Density1.283
???
pKa4.772
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot5
???
nRing5
???
MaxRing9
???
nHet13
???
fChar0
???
nRig27
???
Flexibility0.185
???
Stereo Centers0
???
TPSA80.65
???
logS-6.524
???
logP6.932
???
Medicinal Chemistry
QED0.247
???
SAscore2.896
???
SCscore4.897
???
Fsp30.125
???
NPscore-1.11
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.476
???
MDCK Permeability-6.0e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.157%
???
VD0.647
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.754
???
T1/20.998
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.392
???
IGC502.658
???
LC50FM6.419
???
LC50DM6.501
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???