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Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C)CO3)cc2)on1
Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C)CO3)cc2)on1
Optimized 10
Cc1cc(CCCCOc2ccc(C3=N[C@@H](C)CO3)cc2)on1
C18H22N2O3
MolWeight314.16
TPSA56.85
logP3.68
QED0.73
SAscore2.98
Similarity0.96
Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C)CCO3)cc2)on1
C20H26N2O3
MolWeight342.19
TPSA56.85
logP4.08
QED0.67
SAscore3.05
Similarity0.86
Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C4=NC(C)CO4)CO3)cc2)on1
C22H27N3O4
MolWeight397.2
TPSA78.44
logP3.87
QED0.6
SAscore3.74
Similarity0.8
Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C4=N[C@@H](C)CO4)O3)cc2)on1
C21H25N3O4
MolWeight383.18
TPSA78.44
logP3.97
QED0.62
SAscore3.71
Similarity0.8
Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C)COC3)cc2)on1
C20H26N2O3
MolWeight342.19
TPSA56.85
logP3.89
QED0.68
SAscore3.18
Similarity0.79
CC1=NC(c2ccc(OCCCCCc3cc(C)no3)cc2)=N[C@@H](C)CO1
C21H27N3O3
MolWeight369.21
TPSA69.21
logP4.31
QED0.65
SAscore3.35
Similarity0.78
Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C)COC(=O)N3)cc2)on1
C20H25N3O4
MolWeight371.18
TPSA85.95
logP3.51
QED0.72
SAscore3.23
Similarity0.78
Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C)CN(C)CCO3)cc2)on1
C22H31N3O3
MolWeight385.24
TPSA60.09
logP3.98
QED0.65
SAscore3.14
Similarity0.78
Cc1cc(CCCCCOc2ccc(C3=NO3)cc2)on1
C16H18N2O3
MolWeight286.13
TPSA60.15
logP3.43
QED0.7
SAscore2.41
Similarity0.77
Cc1cc(CCCCCOc2ccc(C3=N[C@@H](C4=NC(C)CO4)C3)cc2)on1
C22H27N3O3
MolWeight381.21
TPSA69.21
logP4.39
QED0.61
SAscore3.63
Similarity0.76
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)328.18
???
Molecular Refractivity (MR)92.68
???
Volume344.06
???
Density0.95
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot8
???
nRing3
???
MaxRing6
???
nHet5
???
fChar0
???
nRig16
???
Flexibility0.5
???
Stereo Centers1
???
TPSA56.85
???
logS-4.575
???
logP3.827
???
Medicinal Chemistry
QED0.69
???
SAscore2.98
???
SCscore4.421
???
Fsp30.47
???
NPscore-0.59
???
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 Permeability1.368
???
MDCK Permeability0.0
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.061%
???
VD5.08
???
BBB Penetration+++
???
Fu12.732%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL4.335
???
T1/20.427
???
Toxicity
hERG Blockers+
???
H-HT++
???
DILI--
???
AMES Toxicity-
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.12
???
IGC501.408
???
LC50FM5.647
???
LC50DM6.318
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???