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c1ccc2c(c1)ccc1ccccc12
c1ccc2c(c1)ccc1ccccc12
Optimized 10
O=c1c2ccccc2ccc2ccc3ccccc3c12
C19H12O
MolWeight256.3
TPSA17.07
logP4.51
QED0.45
SAscore1.78
Similarity0.66
c1ccc2[nH]c3ccccc3c3ccccc3ccc2c1
C20H15N
MolWeight269.35
TPSA15.79
logP5.6
QED0.43
SAscore2.05
Similarity0.62
c1ccc(CCCc2cccc3ccccc23)cc1
C19H18
MolWeight246.35
TPSA0.0
logP5.01
QED0.61
SAscore1.47
Similarity0.52
C1=C(c2cccc3ccccc23)Cc2ccccc21
C19H14
MolWeight242.32
TPSA0.0
logP4.94
QED0.57
SAscore2.01
Similarity0.52
O=C(N=Cc1cccc2ccccc12)c1ccccc1
C18H13NO
MolWeight259.31
TPSA29.43
logP4.1
QED0.64
SAscore1.94
Similarity0.51
O=c1c(NC2c3ccccc32)cccc2ccccc12
C18H13NO
MolWeight259.31
TPSA29.1
logP3.71
QED0.76
SAscore2.17
Similarity0.51
O=c1ncc2ccccc2n1-c1cccc2ccccc12
C18H12N2O
MolWeight272.31
TPSA34.89
logP3.54
QED0.53
SAscore2.04
Similarity0.51
CC(C)(c1ccccc1)c1cccc2ccccc2c1=O
C20H18O
MolWeight274.36
TPSA17.07
logP4.53
QED0.67
SAscore1.93
Similarity0.5
Cc1ccccc1C(=O)OCc1cccc2ccccc12
C19H16O2
MolWeight276.33
TPSA26.3
logP4.5
QED0.66
SAscore1.61
Similarity0.49
Oc1c(C2NCCc3ccccc32)ccc2ccccc12
C19H17NO
MolWeight275.35
TPSA32.26
logP3.78
QED0.71
SAscore2.57
Similarity0.49
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)178.23
???
Molecular Refractivity (MR)61.454
???
Volume168
???
Density1.061
???
pKa6.306
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing3
???
MaxRing14
???
nHet0
???
fChar0
???
nRig16
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-5.232
???
logP3.993
???
Medicinal Chemistry
QED0.456
???
SAscore1.197
???
SCscore2.054
???
Fsp30.0
???
NPscore-0.215
???
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 Permeability1.806
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD12.755
???
BBB Penetration++
???
Fu20.455%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.287
???
T1/20.009
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.098
???
IGC501.591
???
LC50FM5.559
???
LC50DM8.813
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???