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CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
Optimized 10
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc2c1=O
C20H25N5O4
MolWeight399.19
TPSA114.38
logP2.4
QED0.61
SAscore2.58
Similarity0.83
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(N)nc21
C19H26N6O3
MolWeight386.21
TPSA123.33
logP2.35
QED0.6
SAscore2.48
Similarity0.77
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)ncnc1=O
C17H23N3O4
MolWeight333.17
TPSA75.47
logP2.16
QED0.74
SAscore2.46
Similarity0.7
CCCCn1c(Cc2cc(OC)c(OC)cn2)nc2c(N)ncnc21
C17H22N6O2
MolWeight342.18
TPSA100.97
logP1.92
QED0.7
SAscore2.59
Similarity0.69
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(-c3nn[nH]n3)nc21
C20H25N9O3
MolWeight439.21
TPSA151.77
logP2.08
QED0.4
SAscore2.8
Similarity0.67
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2cc(N)nc(O)c21
C20H26N4O4
MolWeight386.2
TPSA104.65
logP3.45
QED0.61
SAscore2.68
Similarity0.66
CCCCn1c(-c2cc(OC)c(OC)c(OC)c2N)nc2c(N)ncnc21
C18H24N6O3
MolWeight372.19
TPSA123.33
logP2.56
QED0.61
SAscore2.65
Similarity0.64
CCCCN1C(Cc2cc(OC)c(OC)c(OC)c2)=Nc2c(N)ncnc2S1(=O)=O
C19H25N5O5S
MolWeight435.16
TPSA129.23
logP2.4
QED0.62
SAscore3.17
Similarity0.64
CCCCn1c(N=CN)cnc1Cc1cc(OC)c(OC)c(OC)c1
C18H26N4O3
MolWeight346.2
TPSA83.89
logP3.07
QED0.56
SAscore2.92
Similarity0.62
CCCCn1c(Cc2cc(OC)c(OC)c(C(=O)OC)c2)nc2c(N)nccc21
C21H26N4O4
MolWeight398.2
TPSA101.49
logP3.3
QED0.58
SAscore2.52
Similarity0.62
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)371.44
???
Molecular Refractivity (MR)103.547
???
Volume344
???
Density1.08
???
pKa5.485
???
Check Acidbase
???
nHA8
???
nHD1
???
nRot8
???
nRing3
???
MaxRing9
???
nHet8
???
fChar0
???
nRig16
???
Flexibility0.5
???
Stereo Centers0
???
TPSA97.31
???
logS-3.77
???
logP2.825
???
Medicinal Chemistry
QED0.65
???
SAscore2.408
???
SCscore4.457
???
Fsp30.421
???
NPscore-0.487
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.949
???
MDCK Permeability-6.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB78.104%
???
VD2.986
???
BBB Penetration--
???
Fu19.848%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL0.539
???
T1/20.358
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.098
???
IGC501.788
???
LC50FM4.88
???
LC50DM7.385
???
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 Rule5 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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???