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Nc1ccc(C2CCC(O)C2)cc1
Nc1ccc(C2CCC(O)C2)cc1
Optimized 10
CS(=O)(=O)c1ccc(C2CCC(O)C2)cc1
C12H16O3S
MolWeight240.32
TPSA54.37
logP1.72
QED0.86
SAscore2.7
Similarity0.62
Nc1ccc(C(O)C2CCC(O)C2)cc1
C12H17NO2
MolWeight207.27
TPSA66.48
logP1.46
QED0.64
SAscore3.17
Similarity0.58
Nc1ccc(C2CCC(O)C(=O)O2)cc1
C11H13NO3
MolWeight207.23
TPSA72.55
logP1.01
QED0.53
SAscore3.19
Similarity0.52
Nc1ccc(C2CCC(O)CC2=NCC(=O)O)cc1
C14H18N2O3
MolWeight262.31
TPSA95.91
logP1.42
QED0.72
SAscore3.61
Similarity0.5
Nc1ccc(CN2CCC(O)CC2CO)cc1
C13H20N2O2
MolWeight236.32
TPSA69.72
logP0.59
QED0.67
SAscore2.92
Similarity0.47
Nc1ccc(C2CCC(OCC(F)(F)F)CC2O)cc1
C14H18F3NO2
MolWeight289.3
TPSA55.48
logP2.85
QED0.84
SAscore3.44
Similarity0.46
Nc1ccc(C2CCC(O)C(CCO)CC2=O)cc1
C15H21NO3
MolWeight263.34
TPSA83.55
logP1.47
QED0.57
SAscore3.45
Similarity0.45
Nc1ccc(C2CCC(O)c3ccccc32)cc1
C16H17NO
MolWeight239.32
TPSA46.25
logP3.23
QED0.75
SAscore2.85
Similarity0.44
Nc1ccc(C2CCC(O)C2)c(C2CCNCC2)c1
C16H24N2O
MolWeight260.38
TPSA58.28
logP2.36
QED0.71
SAscore3.25
Similarity0.42
Nc1ccccc1C(O)=NC1CCC(O)C1
C12H16N2O2
MolWeight220.27
TPSA78.84
logP1.49
QED0.4
SAscore3.44
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)177.25
???
Molecular Refractivity (MR)53.453
???
Volume175
???
Density1.013
???
pKa8.037
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot1
???
nRing2
???
MaxRing6
???
nHet2
???
fChar0
???
nRig11
???
Flexibility0.091
???
Stereo Centers2
???
TPSA46.25
???
logS-1.994
???
logP1.897
???
Medicinal Chemistry
QED0.643
???
SAscore2.73
???
SCscore2.836
???
Fsp30.455
???
NPscore0.961
???
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 Permeability1.256
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB44.741%
???
VD2.47
???
BBB Penetration+
???
Fu56.994%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.882
???
T1/20.127
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion--
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.454
???
IGC500.275
???
LC50FM3.271
???
LC50DM9.836
???
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 Rule2 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---
???