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COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
Optimized 10
COC(=O)c1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC
C17H13ClFN3O3
MolWeight361.76
TPSA73.34
logP3.96
QED0.71
SAscore2.18
Similarity0.78
COc1cc2ncnc(Nc3ccc(Cl)cc3C3CCC3)c2cc1OC
C20H20ClN3O2
MolWeight369.85
TPSA56.27
logP5.31
QED0.66
SAscore2.24
Similarity0.74
COc1cc2ncnc(Nc3cnc(Cl)c(F)c3Cl)c2cc1OC
C15H11Cl2FN4O2
MolWeight369.18
TPSA69.16
logP4.23
QED0.69
SAscore2.53
Similarity0.65
COc1cc2c(=O)c(OC)ccnc2nc1Nc1ccc(Cl)cc1F
C17H13ClFN3O3
MolWeight361.76
TPSA73.34
logP3.54
QED0.77
SAscore2.48
Similarity0.63
COc1cc2c(Nc3ccc(Cl)cc3Cl)ncnc2ccc1=O
C16H11Cl2N3O2
MolWeight348.19
TPSA64.11
logP4.05
QED0.77
SAscore2.22
Similarity0.59
COc1cc2nccc(Nc3c(Cl)ccnc3Cl)c2cc1OC
C16H13Cl2N3O2
MolWeight350.21
TPSA56.27
logP4.7
QED0.69
SAscore2.32
Similarity0.55
CCOc1cc2c(-c3ccc(Cl)cc3CF)ncnc2cc1OC
C18H16ClFN2O2
MolWeight346.79
TPSA44.24
logP4.83
QED0.66
SAscore2.39
Similarity0.55
COc1cc2ncnc(NCc3ccc(Cl)cn3)c2cc1OCF
C16H14ClFN4O2
MolWeight348.77
TPSA69.16
logP3.6
QED0.73
SAscore2.46
Similarity0.54
COc1c(Nc2ccc(Cl)cc2F)cnc2cc(C)c(F)cc12
C17H13ClF2N2O
MolWeight334.75
TPSA34.15
logP5.23
QED0.71
SAscore2.38
Similarity0.52
COc1cc2nc(Nc3ccc(CF)cc3)nc(F)c2cc1OC
C17H15F2N3O2
MolWeight331.32
TPSA56.27
logP4.0
QED0.72
SAscore2.4
Similarity0.46
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)333.75
???
Molecular Refractivity (MR)87.335
???
Volume272
???
Density1.227
???
pKa4.618
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot4
???
nRing3
???
MaxRing10
???
nHet7
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers0
???
TPSA56.27
???
logS-6.492
???
logP4.183
???
Medicinal Chemistry
QED0.776
???
SAscore2.043
???
SCscore2.964
???
Fsp30.125
???
NPscore-1.459
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.316
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.246%
???
VD2.358
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+
???
Excretion
CL0.857
???
T1/20.285
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.717
???
IGC502.209
???
LC50FM5.244
???
LC50DM8.887
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???