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c1ccc(-c2ccccc2)cc1
c1ccc(-c2ccccc2)cc1
Optimized 10
Cn1c(-c2ccccc2)nnc1-c1ccccc1
C15H13N3
MolWeight235.29
TPSA30.71
logP3.15
QED0.68
SAscore1.64
Similarity0.62
Oc1cc(-c2ccccc2)ccc1-c1ccccc1
C18H14O
MolWeight246.31
TPSA20.23
logP4.73
QED0.69
SAscore1.49
Similarity0.61
C1=NCC(c2ccccc2)=CC=C1c1ccccc1
C18H15N
MolWeight245.32
TPSA12.36
logP4.24
QED0.75
SAscore2.46
Similarity0.58
CN(c1ccccc1)c1ccc(-c2ccccc2)cc1
C19H17N
MolWeight259.35
TPSA3.24
logP5.12
QED0.63
SAscore1.52
Similarity0.56
Cn1cc(-c2ccccc2)c2ccccc21
C15H13N
MolWeight207.28
TPSA4.93
logP3.85
QED0.57
SAscore1.6
Similarity0.54
C1=C(c2ccccc2)c2ccccc2OC1
C15H12O
MolWeight208.26
TPSA9.23
logP3.51
QED0.7
SAscore2.0
Similarity0.53
c1ccc(-c2cccc(-n3cncn3)c2)cc1
C14H11N3
MolWeight221.26
TPSA30.71
logP2.93
QED0.67
SAscore1.75
Similarity0.5
c1ccc(C2=NCc3cccc2c3)cc1
C14H11N
MolWeight193.25
TPSA12.36
logP3.04
QED0.66
SAscore2.98
Similarity0.5
c1ccc(Cc2ccnc(-c3ccccc3)n2)cc1
C17H14N2
MolWeight246.31
TPSA25.78
logP3.73
QED0.7
SAscore1.7
Similarity0.5
CCNC(=O)c1ccccc1-c1ccccc1
C15H15NO
MolWeight225.29
TPSA29.1
logP3.1
QED0.85
SAscore1.42
Similarity0.49
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)154.21
???
Molecular Refractivity (MR)51.878
???
Volume153
???
Density1.008
???
pKa6.11
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet0
???
fChar0
???
nRig12
???
Flexibility0.083
???
Stereo Centers0
???
TPSA0.0
???
logS-4.252
???
logP3.354
???
Medicinal Chemistry
QED0.591
???
SAscore1.0
???
SCscore1.851
???
Fsp30.0
???
NPscore-0.297
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.849
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.711%
???
VD6.982
???
BBB Penetration+++
???
Fu17.933%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.244
???
T1/20.06
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.524
???
IGC501.131
???
LC50FM4.831
???
LC50DM9.031
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???