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N[C@@H](CCCCNC(=O)O)C(=O)O
N[C@@H](CCCCNC(=O)O)C(=O)O
Optimized 10
N[C@@H](CCCCNC(=O)OCCC(=O)O)C(=O)O
C10H18N2O6
MolWeight262.12
TPSA138.95
logP-1.92
QED0.42
SAscore2.59
Similarity0.61
N[C@@H](CCCCNC(=O)O)C(=O)OCC1CC1
C11H20N2O4
MolWeight244.14
TPSA101.65
logP0.3
QED0.43
SAscore2.72
Similarity0.57
N[C@@H](CCCCNC(=O)O)C(=O)O[PH]1=CC=CN1
C10H18N3O4P
MolWeight275.1
TPSA113.68
logP-0.72
QED0.39
SAscore4.65
Similarity0.53
N[C@@H](CCCCNC(=O)O)C1=CC=CC1
C11H18N2O2
MolWeight210.14
TPSA75.35
logP1.15
QED0.58
SAscore3.4
Similarity0.46
N[C@@H](CCCCNC(=O)O)C(=O)ON[C@H](CCc1cc[nH]c1)C(=O)O
C15H24N4O6
MolWeight356.17
TPSA166.77
logP-0.21
QED0.23
SAscore3.72
Similarity0.45
N[C@@H](CCCCNC(=O)O)CC1CCC(C(=O)NC(=O)O)C1
C14H25N3O5
MolWeight315.18
TPSA141.75
logP0.76
QED0.43
SAscore3.6
Similarity0.45
N[C@@H](CCCCNC(=O)O)C(=O)Oc1ccc(C2CCC2)cc1
C17H24N2O4
MolWeight320.17
TPSA101.65
logP2.52
QED0.39
SAscore2.63
Similarity0.42
C[C@@H](CCCCNC(=O)O)C(=O)ON[C@@H](CC1=CC=C[SH]1C)C(=O)O
C16H26N2O6S
MolWeight374.15
TPSA124.96
logP1.25
QED0.21
SAscore4.77
Similarity0.38
N[C@@H](CCCCNC(=O)O)C(=O)ON[C@@H](CCCc1ccc[nH]1)C1CC1
C18H30N4O4
MolWeight366.23
TPSA129.47
logP1.29
QED0.27
SAscore3.82
Similarity0.37
N[C@@H](CCCCC(=O)O)C(=O)NCCCC1NC=CC=C1Cl
C15H24ClN3O3
MolWeight329.15
TPSA104.45
logP0.35
QED0.45
SAscore3.63
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)190.2
???
Molecular Refractivity (MR)45.49
???
Volume176
???
Density1.081
???
pKa9.332
???
Check Acidacid
???
nHA3
???
nHD4
???
nRot6
???
nRing0
???
MaxRing0
???
nHet6
???
fChar0
???
nRig2
???
Flexibility3.0
???
Stereo Centers1
???
TPSA112.65
???
logS-1.169
???
logP-0.164
???
Medicinal Chemistry
QED0.434
???
SAscore2.502
???
SCscore1.779
???
Fsp30.714
???
NPscore0.654
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.224
???
MDCK Permeability-2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB2.974%
???
VD0.648
???
BBB Penetration-
???
Fu96.697%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.778
???
T1/20.007
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.019
???
IGC50-0.928
???
LC50FM3.475
???
LC50DM9.43
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???