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CCNC(=O)CC[C@H](N)C(=O)O
CCNC(=O)CC[C@H](N)C(=O)O
Optimized 10
CCNC(=O)CC[C@H](N)C(=O)OC1CC1
C10H18N2O3
MolWeight214.13
TPSA81.42
logP-0.34
QED0.61
SAscore2.68
Similarity0.58
CCNC(=O)CC[C@H](N)C(=O)OCCCCCCC(=O)O
C14H26N2O5
MolWeight302.18
TPSA118.72
logP0.16
QED0.36
SAscore2.58
Similarity0.47
CCNC(=O)CC[C@H](N)C(=O)OCCC[C@H](N)C1CCC1
C15H29N3O3
MolWeight299.22
TPSA107.44
logP0.7
QED0.41
SAscore3.18
Similarity0.42
CCNC(=O)CC[C@H](N)C(=O)OCCNC(=O)CC[C@H](C)C1CC1
C17H31N3O4
MolWeight341.23
TPSA110.52
logP0.61
QED0.36
SAscore3.13
Similarity0.37
CCNC(=O)CC[C@H](N)CC=C1C=CC(F)=C1
C13H19FN2O
MolWeight238.15
TPSA55.12
logP1.93
QED0.74
SAscore3.7
Similarity0.37
CCNC(=O)CC[C@H](N)C(=O)OCCNC(=O)CC[C@H](C(=O)O)C1=CC=CC1
C19H29N3O6
MolWeight395.21
TPSA147.82
logP-0.07
QED0.26
SAscore3.61
Similarity0.37
CCNC(=O)CC[C@H](N)C(=O)OCCNC(=O)CCc1ccccc1
C18H27N3O4
MolWeight349.2
TPSA110.52
logP0.08
QED0.4
SAscore2.5
Similarity0.35
CCNC(=O)CC[C@H](C)C(=O)OCCNC(=O)C1CCCC1
C16H28N2O4
MolWeight312.2
TPSA84.5
logP1.19
QED0.5
SAscore2.64
Similarity0.31
CCNC(=O)CC[C@H](O)C(=O)OCCNC(=O)CC1C=CC[C@H]1C
C17H28N2O5
MolWeight340.2
TPSA104.73
logP0.76
QED0.31
SAscore3.79
Similarity0.31
CCNC(=O)CC[C@H](N)c1ccccc1CCNC(=O)[C@H](C)CCc1ccccc1
C25H35N3O2
MolWeight409.27
TPSA84.22
logP3.16
QED0.5
SAscore3.0
Similarity0.26
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)174.2
???
Molecular Refractivity (MR)43.529
???
Volume168
???
Density1.037
???
pKa8.361
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot5
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig2
???
Flexibility2.5
???
Stereo Centers1
???
TPSA92.42
???
logS-0.658
???
logP-0.685
???
Medicinal Chemistry
QED0.514
???
SAscore2.409
???
SCscore2.751
???
Fsp30.714
???
NPscore0.131
???
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 Permeability0.431
???
MDCK Permeability-3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB9.305%
???
VD0.554
???
BBB Penetration-
???
Fu87.146%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.872
???
T1/20.019
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.23
???
IGC50-1.033
???
LC50FM2.424
???
LC50DM8.924
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???