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c1ccc(-c2ccccc2)cc1
c1ccc(-c2ccccc2)cc1
Optimized 10
c1ccc(-c2ccc(-c3ccccc3)s2)cc1
C16H12S
MolWeight236.34
TPSA0.0
logP5.08
QED0.58
SAscore1.45
Similarity0.64
c1ccc(Cc2ccc(-c3ccccc3)cc2)cc1
C19H16
MolWeight244.34
TPSA0.0
logP4.94
QED0.61
SAscore1.21
Similarity0.58
c1ccc(Nc2cccc(-c3ccccc3)c2)cc1
C18H15N
MolWeight245.32
TPSA12.03
logP5.1
QED0.68
SAscore1.37
Similarity0.58
CC(C)(c1ccccc1)n1cc(-c2ccccc2)cn1
C18H18N2
MolWeight262.36
TPSA17.82
logP4.33
QED0.69
SAscore2.09
Similarity0.54
C1=C(c2ccccc2)CN(Cc2ccccc2)CC1
C18H19N
MolWeight249.36
TPSA3.24
logP3.98
QED0.8
SAscore1.87
Similarity0.5
c1ccc(-c2ccccc2-c2ccncc2)cc1
C17H13N
MolWeight231.3
TPSA12.89
logP4.42
QED0.64
SAscore1.49
Similarity0.5
c1ccc(-c2cccc(-n3cncn3)c2)cc1
C14H11N3
MolWeight221.26
TPSA30.71
logP2.93
QED0.67
SAscore1.75
Similarity0.5
COC(=O)Cc1ccccc1-c1ccccc1
C15H14O2
MolWeight226.28
TPSA26.3
logP3.07
QED0.75
SAscore1.52
Similarity0.49
NC(c1ccccc1)c1ccccc1-c1ccccc1
C19H17N
MolWeight259.35
TPSA26.02
logP4.4
QED0.74
SAscore2.08
Similarity0.48
c1ccc(-c2ccccc2[C@@H]2CCNC2)cc1
C16H17N
MolWeight223.32
TPSA12.03
logP3.43
QED0.82
SAscore2.26
Similarity0.47
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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---
???