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On1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc21
On1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc21
Optimized 10
O=c1c2cccnc2c(-c2ccc(F)cc2)c(-c2ccncc2)n1O
C19H12FN3O2
MolWeight333.09
TPSA68.01
logP2.39
QED0.57
SAscore2.43
Similarity0.81
On1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc2n(O)c2ncccc21
C23H16FN5O2
MolWeight413.13
TPSA88.99
logP2.62
QED0.4
SAscore2.84
Similarity0.74
On1nc(-c2ccc(F)cc2)n(O)c2cccnc2c(-c2ccc(F)cc2)c1-c1ccncc1
C25H17F2N5O2
MolWeight457.14
TPSA88.99
logP4.06
QED0.35
SAscore2.83
Similarity0.65
On1nc(-c2ccc(F)cn2)n(O)c2cccnc2c(-c2ccc(F)cc2)c1-c1ccncc1
C24H16F2N6O2
MolWeight458.13
TPSA101.88
logP3.72
QED0.37
SAscore3.0
Similarity0.65
On1c(-c2ccncc2)c(-c2ccc(F)cc2)c2nc3ccccc3nc21
C21H13FN4O
MolWeight356.11
TPSA63.83
logP3.26
QED0.47
SAscore2.49
Similarity0.64
On1c(-c2ccncc2)c(-c2ccc(F)cc2)c2nc3ccccc3n21
C20H13FN4O
MolWeight344.11
TPSA55.35
logP2.49
QED0.48
SAscore2.62
Similarity0.62
OB1c2cccnc2C(c2ccc(F)cc2)=C(c2ccncc2)N1O
C18H13BFN3O2
MolWeight333.11
TPSA69.48
logP0.61
QED0.7
SAscore3.05
Similarity0.62
O=S1(=O)c2cccnc2C(c2ccc(F)cc2)=C(c2ccncc2)N1O
C18H12FN3O3S
MolWeight369.06
TPSA83.39
logP1.72
QED0.75
SAscore2.9
Similarity0.6
ON1C(c2ccncc2)=C(c2ccc(F)cc2)c2ncccc2C12CC2
C21H16FN3O
MolWeight345.13
TPSA49.25
logP3.04
QED0.76
SAscore3.25
Similarity0.6
CCN1c2cccnc2C(c2ccc(F)cc2)=C(c2ccncc2)N1O
C20H17FN4O
MolWeight348.14
TPSA52.49
logP2.65
QED0.78
SAscore2.85
Similarity0.6
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)305.31
???
Molecular Refractivity (MR)85.543
???
Volume260
???
Density1.174
???
pKa5.553
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot2
???
nRing4
???
MaxRing9
???
nHet5
???
fChar0
???
nRig22
???
Flexibility0.091
???
Stereo Centers0
???
TPSA50.94
???
logS-5.151
???
logP4.142
???
Medicinal Chemistry
QED0.566
???
SAscore2.416
???
SCscore3.586
???
Fsp30.0
???
NPscore-0.788
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.203
???
MDCK Permeability3.2e-05
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.174%
???
VD3.919
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL0.743
???
T1/20.07
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.476
???
IGC501.877
???
LC50FM5.651
???
LC50DM8.703
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???