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Fc1cc(F)c(OCc2ccccc2C2CCNCC2)c(F)c1
Fc1cc(F)c(OCc2ccccc2C2CCNCC2)c(F)c1
Optimized 10
Oc1c(F)cc(F)c(OCc2ccccc2C2CCNCC2)c1F
C18H18F3NO2
MolWeight337.13
TPSA41.49
logP3.32
QED0.89
SAscore2.54
Similarity0.76
Fc1cc(F)c(OCc2ccccc2C2CCNCC23CC3)c(F)c1
C20H20F3NO
MolWeight347.15
TPSA21.26
logP4.18
QED0.88
SAscore3.6
Similarity0.71
Fc1cc(F)c(OCC2OCCN2Cc2ccccc2C2CCNCC2)c(F)c1
C22H25F3N2O2
MolWeight406.19
TPSA33.73
logP3.67
QED0.79
SAscore3.28
Similarity0.7
Fc1cc(F)c(OCc2ccccc2CCCNC2CCNCC2)c(F)c1
C21H25F3N2O
MolWeight378.19
TPSA33.29
logP3.31
QED0.68
SAscore2.42
Similarity0.67
OC(COc1ccccc1C1CCNCC1)c1c(F)cc(F)cc1F
C19H20F3NO2
MolWeight351.14
TPSA41.49
logP3.55
QED0.86
SAscore2.9
Similarity0.67
Fc1cc(F)c(OCc2ccccc2C2CCCN2C2CC2)c(F)c1
C20H20F3NO
MolWeight347.15
TPSA12.47
logP4.83
QED0.76
SAscore2.82
Similarity0.65
OCCCN1CCNCC(c2ccccc2COc2c(F)cc(F)cc2F)CC1
C22H27F3N2O2
MolWeight408.2
TPSA44.73
logP3.6
QED0.74
SAscore2.93
Similarity0.64
Fc1cc(F)c(OCc2ccccc2C2CCN(C3CCNC3)C2)c(F)c1F
C21H22F4N2O
MolWeight394.17
TPSA24.5
logP4.26
QED0.47
SAscore3.37
Similarity0.55
O=S(=O)(NC1CCNCC1)c1ccccc1COc1c(F)cc(F)c(F)c1F
C18H18F4N2O3S
MolWeight418.1
TPSA67.43
logP2.9
QED0.43
SAscore2.58
Similarity0.53
Fc1cc(F)c(OCc2ccccc2C2CCN3CCNCC3C2)c(F)c1F
C21H22F4N2O
MolWeight394.17
TPSA24.5
logP4.19
QED0.48
SAscore3.36
Similarity0.52
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)321.34
???
Molecular Refractivity (MR)81.935
???
Volume278
???
Density1.156
???
pKa5.107
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot4
???
nRing3
???
MaxRing6
???
nHet5
???
fChar0
???
nRig18
???
Flexibility0.222
???
Stereo Centers0
???
TPSA21.26
???
logS-5.022
???
logP4.15
???
Medicinal Chemistry
QED0.913
???
SAscore2.314
???
SCscore3.974
???
Fsp30.333
???
NPscore-0.605
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.304
???
MDCK Permeability2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.384%
???
VD5.037
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL1.311
???
T1/20.141
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.838
???
IGC501.881
???
LC50FM4.828
???
LC50DM8.736
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???