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COc1ccc(-c2nc(C(=O)NCCN)cc3c2[nH]c2ccccc23)cc1
COc1ccc(-c2nc(C(=O)NCCN)cc3c2[nH]c2ccccc23)cc1
Optimized 10
COc1ccc(-c2nc(C(=O)NCCN)cc3c2-c2ccccc2C3)cc1
C22H21N3O2
MolWeight359.43
TPSA77.24
logP3.02
QED0.57
SAscore2.32
Similarity0.68
Cc1ccc(-c2nc(C(=O)NCCCO)cc3c2[nH]c2ccccc23)nc1
C21H20N4O2
MolWeight360.42
TPSA90.9
logP3.2
QED0.48
SAscore2.43
Similarity0.58
COc1ccc(-c2nc(C(=O)NCCN)ccc2Sc2c#cccc2)cc1
C21H19N3O2S
MolWeight377.47
TPSA77.24
logP3.2
QED0.66
SAscore3.29
Similarity0.56
Cc1ccc(-c2nc(C(=O)NCCN)cc3c(-c4ccccc4)coc23)cc1
C23H21N3O2
MolWeight371.44
TPSA81.15
logP4.16
QED0.55
SAscore2.33
Similarity0.56
COc1ccc(-c2nc(C(=O)NCCN)ccc2OC=C(C)C)cc1
C19H23N3O3
MolWeight341.41
TPSA86.47
logP2.75
QED0.76
SAscore2.48
Similarity0.53
COc1ccc(-c2nc(-c3ccc(C(=O)NCCN)s3)ncc2F)cc1
C18H17FN4O2S
MolWeight372.43
TPSA90.13
logP2.71
QED0.69
SAscore2.37
Similarity0.5
NCCNC(=O)c1ccc(-c2ccccc2Br)c2[nH]c3ccccc3c12
C21H18BrN3O
MolWeight408.3
TPSA70.91
logP4.44
QED0.47
SAscore2.3
Similarity0.5
Cc1cccc(-c2nc(C(=O)NCCN)cc3c2oc2c(N)cccc23)c1
C21H20N4O2
MolWeight360.42
TPSA107.17
logP3.23
QED0.48
SAscore2.62
Similarity0.49
COc1ccc(-c2c(NC(=O)c3ccccc3)cccc2C(=O)NCCN)cc1
C23H23N3O3
MolWeight389.46
TPSA93.45
logP3.3
QED0.58
SAscore1.93
Similarity0.48
COc1ccc(-c2cc(NC(=O)n3cccc3)cc(C(=O)NCCO)n2)cc1
C20H20N4O4
MolWeight380.4
TPSA105.48
logP2.36
QED0.61
SAscore2.46
Similarity0.44
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)360.42
???
Molecular Refractivity (MR)106.975
???
Volume325
???
Density1.109
???
pKa6.514
???
Check Acidbase
???
nHA4
???
nHD3
???
nRot5
???
nRing4
???
MaxRing13
???
nHet6
???
fChar0
???
nRig22
???
Flexibility0.227
???
Stereo Centers0
???
TPSA93.03
???
logS-4.333
???
logP3.08
???
Medicinal Chemistry
QED0.51
???
SAscore2.227
???
SCscore4.082
???
Fsp30.143
???
NPscore-0.396
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.836
???
MDCK Permeability-7.8e-07
???
Pgp-inhibitor+++
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.229%
???
VD8.412
???
BBB Penetration++
???
Fu2.008%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL0.583
???
T1/20.705
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.832
???
IGC502.352
???
LC50FM5.089
???
LC50DM6.999
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???