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CN(C)CCC=C1c2ccccc2COc2ccccc21
CN(C)CCC=C1c2ccccc2COc2ccccc21
Optimized 10
CN(C)CCC=C1c2ccccc2COc2ccccc2-c2[nH]ccc21
C23H24N2O
MolWeight344.19
TPSA28.26
logP4.8
QED0.73
SAscore3.13
Similarity0.78
CN(C)CCC=C1NC(=O)c2ccccc2OCc2ccccc21
C20H22N2O2
MolWeight322.17
TPSA41.57
logP2.9
QED0.94
SAscore2.98
Similarity0.76
CN(C)CCC=C1c2ccccc2COc2ccccc2-c2ccccc21
C25H25NO
MolWeight355.19
TPSA12.47
logP5.76
QED0.6
SAscore2.72
Similarity0.75
CN(C)CCC=C1c2ccccc2Cc2ccccc21
C19H21N
MolWeight263.17
TPSA3.24
logP4.43
QED0.69
SAscore2.18
Similarity0.75
CN(C)CCC=C1c2ccccc2COc2ccccc2C1O
C20H23NO2
MolWeight309.17
TPSA32.7
logP3.66
QED0.94
SAscore3.07
Similarity0.72
CN(C)CCC=C1C(=CCCNC(=O)O)c2ccccc2OCc2ccccc21
C24H28N2O3
MolWeight392.21
TPSA61.8
logP4.53
QED0.7
SAscore2.84
Similarity0.71
CN(C)CCC=C1COc2ccccc2COc2ccccc21
C20H23NO2
MolWeight309.17
TPSA21.7
logP3.84
QED0.86
SAscore2.94
Similarity0.71
CN(C)CCC=C1C(N)=C(F)C=Cc2ccccc2OCc2ccccc21
C23H25FN2O
MolWeight364.2
TPSA38.49
logP4.71
QED0.85
SAscore3.31
Similarity0.68
CN(C)CCC=C1c2ccccc2COc2ccccc2N1CCO
C21H26N2O2
MolWeight338.2
TPSA35.94
logP3.17
QED0.91
SAscore2.65
Similarity0.66
CN(C)CCC=C1B(O)OCc2ccccc2OCc2ccccc21
C20H24BNO3
MolWeight337.18
TPSA41.93
logP3.2
QED0.87
SAscore3.45
Similarity0.66
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)279.16
???
Molecular Refractivity (MR)87.47
???
Volume312.84
???
Density0.89
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot3
???
nRing3
???
MaxRing15
???
nHet2
???
fChar0
???
nRig18
???
Flexibility0.17
???
Stereo Centers0
???
TPSA12.47
???
logS-4.695
???
logP4.25
???
Medicinal Chemistry
QED0.84
???
SAscore2.28
???
SCscore3.46
???
Fsp30.26
???
NPscore-0.05
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.695
???
MDCK Permeability0.0
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB94.938%
???
VD17.362
???
BBB Penetration+++
???
Fu10.705%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL12.425
???
T1/20.136
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.574
???
IGC501.481
???
LC50FM5.614
???
LC50DM5.849
???
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 Rule2 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---
???