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COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
Optimized 10
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1C1(OC)COC1
C19H19N3O4
MolWeight353.14
TPSA85.73
logP2.39
QED0.73
SAscore2.73
Similarity0.71
COc1ccc(-c2cc3c(Nc4cccc(O)c4)ncnc3cc2OC)cc1
C22H19N3O3
MolWeight373.14
TPSA76.5
logP4.66
QED0.53
SAscore2.12
Similarity0.67
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1-n1cncn1
C17H14N6O2
MolWeight334.12
TPSA97.98
logP2.27
QED0.59
SAscore2.44
Similarity0.66
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1-c1ccco1
C19H15N3O3
MolWeight333.11
TPSA80.41
logP3.95
QED0.58
SAscore2.3
Similarity0.66
COc1cc2ncnc(Nc3cccc(O)c3)c2cn1
C14H12N4O2
MolWeight268.1
TPSA80.16
logP2.41
QED0.76
SAscore2.32
Similarity0.66
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1N1CCOC(C)C1
C20H22N4O3
MolWeight366.17
TPSA79.74
logP2.82
QED0.73
SAscore2.88
Similarity0.64
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1N1C[C@H](CO)C1(C)C
C21H24N4O3
MolWeight380.18
TPSA90.74
logP3.29
QED0.63
SAscore3.32
Similarity0.63
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1[C@@H]1CN(O)C(=O)O1
C18H16N4O5
MolWeight368.11
TPSA117.04
logP2.11
QED0.6
SAscore3.26
Similarity0.63
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OCOC1Cn2cncc21
C21H19N5O4
MolWeight405.14
TPSA103.55
logP2.95
QED0.45
SAscore3.4
Similarity0.62
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1N1CCOCC1=O
C19H18N4O4
MolWeight366.13
TPSA96.81
logP2.13
QED0.73
SAscore2.49
Similarity0.62
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)297.31
???
Molecular Refractivity (MR)84.031
???
Volume261
???
Density1.139
???
pKa5.244
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot4
???
nRing3
???
MaxRing10
???
nHet6
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers0
???
TPSA76.5
???
logS-4.657
???
logP3.096
???
Medicinal Chemistry
QED0.77
???
SAscore2.022
???
SCscore3.206
???
Fsp30.125
???
NPscore-0.557
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule6 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.222
???
MDCK Permeability3.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.331%
???
VD1.64
???
BBB Penetration-
???
Fu14.073%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL0.929
???
T1/20.267
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.592
???
IGC501.761
???
LC50FM4.915
???
LC50DM9.054
???
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 Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???