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COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
Optimized 10
COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1C1COC1
C20H21N3O2
MolWeight335.41
TPSA56.27
logP3.92
QED0.77
SAscore2.77
Similarity0.7
COc1cc2ncnc(N3CSc4ccccc43)c2cc1OC
C17H15N3O2S
MolWeight325.39
TPSA47.48
logP3.85
QED0.73
SAscore2.44
Similarity0.55
COc1cc2ncnc(N[C@H](C)C3CCCCC3)c2cc1OC
C18H25N3O2
MolWeight315.42
TPSA56.27
logP4.03
QED0.9
SAscore2.66
Similarity0.52
COc1cc2ncnc(OC(C)Cc3cccs3)c2cc1OC
C17H18N2O3S
MolWeight330.41
TPSA53.47
logP3.72
QED0.69
SAscore2.86
Similarity0.52
COc1cc2ncnc(NC(=O)c3cncc(C)c3)c2cc1OC
C17H16N4O3
MolWeight324.34
TPSA86.23
logP2.6
QED0.79
SAscore2.19
Similarity0.51
COc1ccc2nc(N[C@H](C)c3ccccc3)nc(O)c2c1OC
C18H19N3O3
MolWeight325.37
TPSA76.5
logP3.53
QED0.75
SAscore2.71
Similarity0.51
CCOc1cc2ncnc(N[C@H](C)C3=CCCCC3)c2cc1OC
C19H25N3O2
MolWeight327.43
TPSA56.27
logP4.34
QED0.8
SAscore2.99
Similarity0.5
COc1ccc2c(N[C@H](C)CNC(=O)c3ccccc3C)ncnc2c1
C20H22N4O2
MolWeight350.42
TPSA76.14
logP3.18
QED0.71
SAscore2.58
Similarity0.46
CCc1cc(OC)c(N[C@](C)(CO)C(O)c2ccccc2)cc1OC
C20H27NO4
MolWeight345.44
TPSA70.95
logP3.16
QED0.69
SAscore3.26
Similarity0.42
COc1cc(NC(=O)[C@@H](NC(C)C)c2ccccc2)cnc1OC
C18H23N3O3
MolWeight329.4
TPSA72.48
logP2.78
QED0.82
SAscore2.65
Similarity0.41
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)309.37
???
Molecular Refractivity (MR)91.122
???
Volume284
???
Density1.089
???
pKa5.531
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot5
???
nRing3
???
MaxRing10
???
nHet5
???
fChar0
???
nRig17
???
Flexibility0.294
???
Stereo Centers1
???
TPSA56.27
???
logS-5.148
???
logP3.82
???
Medicinal Chemistry
QED0.776
???
SAscore2.38
???
SCscore2.869
???
Fsp30.222
???
NPscore-0.858
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.454
???
MDCK Permeability3.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.957%
???
VD3.369
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+
???
Excretion
CL1.06
???
T1/20.14
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity+
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.188
???
IGC502.289
???
LC50FM5.299
???
LC50DM9.512
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???