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CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
Optimized 10
CCc1cccc2cc(C(O)CNC(C)(C)C)oc(=O)c12
C17H23NO3
MolWeight289.17
TPSA62.47
logP2.79
QED0.91
SAscore3.03
Similarity0.76
CCc1cccc2cc(C(O)CNC(C)(C)c3ccccc3)oc12
C21H25NO2
MolWeight323.19
TPSA45.4
logP4.41
QED0.7
SAscore2.89
Similarity0.64
CCc1cccc2cc(C(O)CNC(=O)c3ccc(CNC(C)(C)C)o3)oc12
C22H28N2O4
MolWeight384.2
TPSA87.64
logP3.62
QED0.57
SAscore3.08
Similarity0.62
CCc1cccc2cc(C(O)CNC(C)(C)C)ccc12
C18H25NO
MolWeight271.19
TPSA32.26
logP4.14
QED0.89
SAscore2.56
Similarity0.62
CCc1cccc2cc(C(O)CN3C(=O)COC(CNC(C)(C)C)C3=O)oc12
C21H28N2O5
MolWeight388.2
TPSA92.01
logP2.86
QED0.74
SAscore3.72
Similarity0.59
CCc1cccc2cc(C(O)c3ccc(CNC(C)(C)C)cc3O)oc12
C22H27NO3
MolWeight353.2
TPSA65.63
logP4.6
QED0.62
SAscore3.04
Similarity0.59
CCc1cccc2cc(C(O)CNC(=O)C(C)(C)CN3CCN(C)CC3)oc12
C22H33N3O3
MolWeight387.25
TPSA68.95
logP3.03
QED0.76
SAscore3.17
Similarity0.55
CCc1cccc2cc(C(O)CNC(=O)Cn3c(C)cc(C)c3C)oc12
C21H26N2O3
MolWeight354.19
TPSA67.4
logP3.52
QED0.71
SAscore3.06
Similarity0.53
CCc1cccc2cc(C(O)CN(C)C(=O)C3CC3)oc12
C17H21NO3
MolWeight287.15
TPSA53.68
logP3.1
QED0.92
SAscore2.99
Similarity0.53
CCc1cccc2cc(C(O)CNS(=O)(=O)c3ccc(C)cc3O)oc12
C19H21NO5S
MolWeight375.11
TPSA99.77
logP3.57
QED0.61
SAscore3.03
Similarity0.49
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)261.36
???
Molecular Refractivity (MR)78.308
???
Volume261
???
Density1.001
???
pKa6.178
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot4
???
nRing2
???
MaxRing9
???
nHet3
???
fChar0
???
nRig10
???
Flexibility0.4
???
Stereo Centers1
???
TPSA45.4
???
logS-3.861
???
logP3.417
???
Medicinal Chemistry
QED0.886
???
SAscore2.926
???
SCscore3.649
???
Fsp30.5
???
NPscore-0.045
???
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 Permeability1.605
???
MDCK Permeability1.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.071%
???
VD3.408
???
BBB Penetration-
???
Fu19.840%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.572
???
T1/20.654
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.013
???
IGC500.798
???
LC50FM4.983
???
LC50DM10.425
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???