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CCCCc1ccccc1
CCCCc1ccccc1
Optimized 10
CCCCc1ccccc1C(O)Cc1ccccc1
C18H22O
MolWeight254.37
TPSA20.23
logP4.3
QED0.81
SAscore2.18
Similarity0.47
CCCN(CCCc1ccccc1)Cc1ccccc1
C19H25N
MolWeight267.42
TPSA3.24
logP4.53
QED0.68
SAscore1.6
Similarity0.44
CCCCc1cc(=O)c(-c2ccccc2)cn1C
C16H19NO
MolWeight241.33
TPSA22.0
logP3.4
QED0.8
SAscore2.17
Similarity0.43
CCCCc1ccccc1-c1ccccc1N
C16H19N
MolWeight225.33
TPSA26.02
logP4.28
QED0.77
SAscore1.71
Similarity0.42
CCCCC1=c2ccccc2=CCC1CC
C16H22
MolWeight214.35
TPSA0.0
logP3.24
QED0.72
SAscore3.31
Similarity0.42
CCc1ccccc1CNCCc1ccccc1
C17H21N
MolWeight239.36
TPSA12.03
logP3.58
QED0.76
SAscore1.56
Similarity0.41
CCCCn1cnc(C(=O)c2ccccc2)c1
C14H16N2O
MolWeight228.3
TPSA34.89
logP2.91
QED0.74
SAscore2.07
Similarity0.39
CCCCCS(=O)(=O)C1(c2ccccc2)CCC1
C15H22O2S
MolWeight266.41
TPSA34.14
logP3.67
QED0.74
SAscore2.36
Similarity0.39
COCCc1ccccc1Cc1ccccc1
C16H18O
MolWeight226.32
TPSA9.23
logP3.47
QED0.76
SAscore1.62
Similarity0.39
CCCCc1ccccc1-c1cc(C(=O)O)no1
C14H15NO3
MolWeight245.28
TPSA63.33
logP3.38
QED0.88
SAscore2.08
Similarity0.38
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)134.22
???
Molecular Refractivity (MR)45.054
???
Volume149
???
Density0.901
???
pKa7.6
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot3
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.5
???
Stereo Centers0
???
TPSA0.0
???
logS-3.996
???
logP3.029
???
Medicinal Chemistry
QED0.596
???
SAscore1.105
???
SCscore2.036
???
Fsp30.4
???
NPscore-0.202
???
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 Permeability1.757
???
MDCK Permeability-2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.068%
???
VD3.93
???
BBB Penetration+++
???
Fu21.726%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.173
???
T1/20.238
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.407
???
IGC500.994
???
LC50FM4.612
???
LC50DM9.171
???
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---
???