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CNCCc1cccc(O)c1
CNCCc1cccc(O)c1
Optimized 10
CNCCCNC(=O)NCCc1cccc(O)c1
C13H21N3O2
MolWeight251.33
TPSA73.39
logP0.84
QED0.54
SAscore2.0
Similarity0.58
CNCCc1cccc(CCn2cccc2O)c1
C15H20N2O
MolWeight244.34
TPSA37.19
logP2.2
QED0.82
SAscore2.41
Similarity0.48
CNCCc1cccc(O)c1-c1cccc(O)c1
C15H17NO2
MolWeight243.31
TPSA52.49
logP2.53
QED0.77
SAscore2.13
Similarity0.46
CNCCc1ccc(-c2cccn2C)c(O)c1
C14H18N2O
MolWeight230.31
TPSA37.19
logP2.16
QED0.84
SAscore2.34
Similarity0.46
CNCCc1cccc([C@@H]2CCCN(C)C2=O)c1
C15H22N2O
MolWeight246.35
TPSA32.34
logP1.78
QED0.88
SAscore2.73
Similarity0.44
CNCCc1ccc(O)ccccc(O)c1O
C13H17NO3
MolWeight235.28
TPSA72.72
logP1.69
QED0.64
SAscore2.48
Similarity0.42
CNCCc1cccc(-c2cccc3c2C3OC)c1
C17H19NO
MolWeight253.34
TPSA21.26
logP3.17
QED0.88
SAscore2.81
Similarity0.41
CNCCc1cccc(O)c1[C@@H]1CC=CCC1
C15H21NO
MolWeight231.34
TPSA32.26
logP2.98
QED0.78
SAscore3.13
Similarity0.38
CNCCc1cccc([C@H]2[CH]CC=CC2)c1O
C15H20NO
MolWeight230.33
TPSA32.26
logP2.79
QED0.78
SAscore3.54
Similarity0.38
CNCCc1cccc(O)c1[C@@H](O)CC1CC1
C14H21NO2
MolWeight235.33
TPSA52.49
logP1.99
QED0.71
SAscore3.0
Similarity0.37
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)151.21
???
Molecular Refractivity (MR)45.737
???
Volume154
???
Density0.982
???
pKa7.8
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot3
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig6
???
Flexibility0.5
???
Stereo Centers0
???
TPSA32.26
???
logS-1.154
???
logP1.154
???
Medicinal Chemistry
QED0.679
???
SAscore1.803
???
SCscore2.711
???
Fsp30.333
???
NPscore0.635
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.227
???
MDCK Permeability-2.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB61.329%
???
VD2.498
???
BBB Penetration+
???
Fu47.201%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.913
???
T1/20.024
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion-
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.61
???
IGC50-0.111
???
LC50FM3.104
???
LC50DM9.167
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???