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C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O
C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O
Optimized 10
C[C@H](NCc1ccc(OCc2ccccc2C(N)=O)cc1)C(N)=O
C18H21N3O3
MolWeight327.16
TPSA107.44
logP0.99
QED0.68
SAscore2.4
Similarity0.77
C[C@H](NCc1ccc(OCC2=CC=C(OCc3ccccc3F)C2)cc1)C(N)=O
C23H25FN2O3
MolWeight396.18
TPSA73.58
logP3.33
QED0.64
SAscore3.1
Similarity0.75
C[C@H](NCc1ccc(OCc2ccccc2F)nc1)C(N)=O
C16H18FN3O2
MolWeight303.14
TPSA77.24
logP1.51
QED0.82
SAscore2.56
Similarity0.72
C[C@H](NCc1ccc(OCc2ccccc2F)cc1)[C@@H]1CCOC1
C20H24FNO2
MolWeight329.18
TPSA30.49
logP3.91
QED0.84
SAscore2.82
Similarity0.65
C[C@H](NCc1ccc(OCc2ccccc2F)cc1)c1ccccn1
C21H21FN2O
MolWeight336.16
TPSA34.15
logP4.41
QED0.68
SAscore2.34
Similarity0.63
C[C@H](NCc1ccc(OC2c3ccccc3CC2F)cc1)C(N)=O
C19H21FN2O2
MolWeight328.16
TPSA64.35
logP2.45
QED0.86
SAscore3.33
Similarity0.6
C[C@@H](CCC(N)=O)NCc1ccc(S(=O)(=O)OCc2ccccc2F)cc1
C19H23FN2O4S
MolWeight394.14
TPSA98.49
logP1.83
QED0.6
SAscore2.69
Similarity0.57
C[C@H](NCc1ccc(OCc2ccccc2C(F)F)cc1)C1(N)CC1
C20H24F2N2O
MolWeight346.19
TPSA47.28
logP3.91
QED0.75
SAscore3.02
Similarity0.57
CCNC(=O)[C@H](C)NCc1ccc(Oc2ccc(OCc3ccccc3F)c(F)c2)cc1
C25H26F2N2O3
MolWeight440.19
TPSA59.59
logP4.77
QED0.47
SAscore2.59
Similarity0.56
C[C@H](NCc1ccc(OCC(=O)O)cc1)C(N)=O
C12H16N2O4
MolWeight252.11
TPSA101.65
logP-0.18
QED0.64
SAscore2.3
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)302.35
???
Molecular Refractivity (MR)82.67
???
Volume278
???
Density1.088
???
pKa5.469
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot7
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig13
???
Flexibility0.538
???
Stereo Centers1
???
TPSA64.35
???
logS-3.144
???
logP2.368
???
Medicinal Chemistry
QED0.825
???
SAscore2.276
???
SCscore3.089
???
Fsp30.235
???
NPscore-1.402
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.149
???
MDCK Permeability2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB74.390%
???
VD1.376
???
BBB Penetration++
???
Fu29.208%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.755
???
T1/20.117
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.771
???
IGC500.841
???
LC50FM4.331
???
LC50DM8.322
???
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 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---
???