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CC(C)[C@@H]1C(=O)NCCN1C(=O)c1cc(C(=O)O)nn1C
CC(C)[C@@H]1C(=O)NCCN1C(=O)c1cc(C(=O)O)nn1C
Optimized 10
CC(C)[C@H]1C(=O)NCCN1C(=O)c1cc(C(=O)C2CC2)nn1C
C16H22N4O3
MolWeight318.38
TPSA84.3
logP0.61
QED0.82
SAscore3.27
Similarity0.76
CC(C)[C@H]1C(=O)NCCN1C(=O)Cc1cc(C(=O)O)nn1C
C14H20N4O4
MolWeight308.34
TPSA104.53
logP-0.36
QED0.79
SAscore3.26
Similarity0.74
CCn1nc(C(=O)O)cc1C(=O)N1CCCNC(=O)[C@H]1C(C)C
C15H22N4O4
MolWeight322.37
TPSA104.53
logP0.59
QED0.84
SAscore3.17
Similarity0.71
Cc1cc(C(=O)N2CCNC(=O)[C@@H]2C(C)C)cc(C(=O)O)n1
C15H19N3O4
MolWeight305.33
TPSA99.6
logP0.69
QED0.85
SAscore3.05
Similarity0.64
CC(C)[C@@H]1C(=O)NCCN1C(=O)c1cc(-c2ncccn2)nn1C
C16H20N6O2
MolWeight328.38
TPSA93.01
logP0.47
QED0.88
SAscore3.25
Similarity0.58
CC(C)[C@@H]1C(=O)NCCCN1C(=O)c1ccc(C(=O)O)n(C)c1=O
C16H21N3O5
MolWeight335.36
TPSA108.71
logP0.07
QED0.81
SAscore3.2
Similarity0.54
CC(C)[C@@H]1C(=O)NCCN1C(=O)c1cc(C(=O)OCF)no1
C13H16FN3O5
MolWeight313.29
TPSA101.74
logP0.35
QED0.81
SAscore3.48
Similarity0.53
CC(C)[C@@H]1C(=O)NCCN1C(=O)c1ccc(C(=O)O)c(C(=O)O)c1
C16H18N2O6
MolWeight334.33
TPSA124.01
logP0.68
QED0.74
SAscore2.84
Similarity0.52
CC(C)C[C@H]1C(=O)NCCN1C(=O)c1cc(C(=O)O)ns1
C13H17N3O4S
MolWeight311.36
TPSA99.6
logP0.83
QED0.86
SAscore3.43
Similarity0.51
CC(C)[C@H]1C(=O)NCCN1C(=O)C1(C)CCC(C(=O)O)=NS1
C14H21N3O4S
MolWeight327.41
TPSA99.07
logP0.7
QED0.74
SAscore4.35
Similarity0.49
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)294.31
???
Molecular Refractivity (MR)72.84
???
Volume262
???
Density1.123
???
pKa7.47
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot3
???
nRing2
???
MaxRing6
???
nHet8
???
fChar0
???
nRig14
???
Flexibility0.214
???
Stereo Centers1
???
TPSA104.53
???
logS-2.059
???
logP-0.285
???
Medicinal Chemistry
QED0.797
???
SAscore3.167
???
SCscore4.055
???
Fsp30.538
???
NPscore-0.914
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.634
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB41.973%
???
VD0.392
???
BBB Penetration--
???
Fu76.451%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.542
???
T1/20.611
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.092
???
IGC50-1.218
???
LC50FM3.151
???
LC50DM8.301
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???