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O=C(/C=C/c1ccccc1)NCCO
O=C(/C=C/c1ccccc1)NCCO
Optimized 10
O=C(/C=C/c1ccccc1)NCC(O)CO
C12H15NO3
MolWeight221.11
TPSA69.56
logP0.51
QED0.62
SAscore2.4
Similarity0.7
O=C(/C=C/c1ccccc1)NCc1ccco1
C14H13NO2
MolWeight227.09
TPSA42.24
logP2.62
QED0.82
SAscore1.83
Similarity0.55
O=C(/C=C/c1ccccc1)NCCOc1ccccc1
C17H17NO2
MolWeight267.13
TPSA38.33
logP3.22
QED0.65
SAscore1.65
Similarity0.55
O=C(/C=C/c1ccccc1)NCCOOC(O)/C=C/C1CC1
C17H21NO4
MolWeight303.15
TPSA67.79
logP2.08
QED0.18
SAscore3.32
Similarity0.54
O=C(/C=C/c1ccccc1)NC[C@@H]1CCCC1OO
C15H19NO3
MolWeight261.14
TPSA58.56
logP2.89
QED0.49
SAscore3.12
Similarity0.53
O=C(/C=C/c1ccccc1)NCCOCCOOC1CC1
C16H21NO4
MolWeight291.15
TPSA56.79
logP2.75
QED0.31
SAscore2.46
Similarity0.53
CN1CCO[C@@H](CNC(=O)/C=C/c2ccccc2)C1
C15H20N2O2
MolWeight260.15
TPSA41.57
logP1.53
QED0.83
SAscore2.62
Similarity0.51
O=C(/C=C/c1ccccc1)NCCOC=Cc1ccc(O)nc1
C18H18N2O3
MolWeight310.13
TPSA71.45
logP2.87
QED0.47
SAscore2.67
Similarity0.51
O=C(/C=C/c1ccccc1)NCCCC(O)CC=C1C=CC=C1
C20H23NO2
MolWeight309.17
TPSA49.33
logP3.16
QED0.57
SAscore3.19
Similarity0.51
O=C(/C=C/c1ccccc1)NC[C@]1(O)CC[C@H](O)CC1=O
C16H19NO4
MolWeight289.13
TPSA86.63
logP0.63
QED0.71
SAscore3.34
Similarity0.5
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)191.23
???
Molecular Refractivity (MR)55.572
???
Volume184
???
Density1.039
???
pKa6.319
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot4
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig8
???
Flexibility0.5
???
Stereo Centers0
???
TPSA49.33
???
logS-1.623
???
logP0.808
???
Medicinal Chemistry
QED0.692
???
SAscore1.768
???
SCscore2.114
???
Fsp30.182
???
NPscore-0.106
???
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 Permeability1.125
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB57.422%
???
VD1.096
???
BBB Penetration+
???
Fu37.113%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.18
???
T1/20.705
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.451
???
IGC50-0.095
???
LC50FM3.275
???
LC50DM9.087
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???