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OC(CNc1ccccn1)c1ccccc1
OC(CNc1ccccn1)c1ccccc1
Optimized 10
OC(CNc1ccccc1)c1ccccc1
C14H15NO
MolWeight213.12
TPSA32.26
logP2.58
QED0.82
SAscore1.94
Similarity0.65
O=C(NCC(O)CNc1ccccn1)c1ccccc1
C15H17N3O2
MolWeight271.13
TPSA74.25
logP1.09
QED0.74
SAscore2.32
Similarity0.62
OC(CNc1ccccn1)c1ccc(-n2cccc2)cc1
C17H17N3O
MolWeight279.14
TPSA50.08
logP2.48
QED0.75
SAscore2.6
Similarity0.6
OC(CNc1ccccn1)c1ccccc1-c1ccccc1
C19H18N2O
MolWeight290.14
TPSA45.15
logP3.3
QED0.75
SAscore2.35
Similarity0.6
OC(CNc1ccccn1)c1cccc(-n2ccnn2)c1
C15H15N5O
MolWeight281.13
TPSA75.86
logP0.84
QED0.75
SAscore2.86
Similarity0.58
OC(CNc1ccccn1)C1Sc2ccccc2S1
C14H14N2OS2
MolWeight290.05
TPSA45.15
logP2.88
QED0.91
SAscore3.34
Similarity0.56
OC(CNc1ccccn1)C1=CC=CC1
C12H14N2O
MolWeight202.11
TPSA45.15
logP1.65
QED0.78
SAscore3.27
Similarity0.54
OC(CNc1ccccn1)c1ccccc1OC(O)n1cccn1
C17H18N4O3
MolWeight326.14
TPSA92.43
logP1.0
QED0.57
SAscore3.38
Similarity0.54
OC(CNc1ccccn1)CNc1cccc2ccccc12
C18H19N3O
MolWeight293.15
TPSA57.18
logP3.13
QED0.65
SAscore2.47
Similarity0.53
OC(CNc1ccccn1)c1ccccc1OC1(CCF)CC1
C18H21FN2O2
MolWeight316.16
TPSA54.38
logP3.2
QED0.78
SAscore3.23
Similarity0.53
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)214.27
???
Molecular Refractivity (MR)64.129
???
Volume204
???
Density1.05
???
pKa6.35
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot4
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig12
???
Flexibility0.333
???
Stereo Centers1
???
TPSA45.15
???
logS-2.494
???
logP2.227
???
Medicinal Chemistry
QED0.82
???
SAscore2.207
???
SCscore2.4
???
Fsp30.154
???
NPscore-0.941
???
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 Permeability1.278
???
MDCK Permeability-1.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB73.366%
???
VD2.094
???
BBB Penetration++
???
Fu27.079%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.829
???
T1/20.902
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.751
???
IGC500.498
???
LC50FM3.671
???
LC50DM8.684
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???