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NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)O
NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)O
Optimized 10
NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)c1ccccc1
C16H21N3O4
MolWeight319.15
TPSA112.73
logP-1.03
QED0.6
SAscore2.89
Similarity0.62
NCC(=O)N1CCCC1C(=O)NC(CO)c1cccc(C(=O)O)c1Cl
C16H20ClN3O5
MolWeight369.11
TPSA132.96
logP-1.0
QED0.56
SAscore3.19
Similarity0.57
NCC(=O)N1CCCC1C(=O)NC(C(=O)O)C1=CCCCC1
C15H23N3O4
MolWeight309.17
TPSA112.73
logP-1.02
QED0.62
SAscore3.38
Similarity0.56
NCC(=O)N1CCCC1C(=O)NC1(CO)CCC1
C12H21N3O3
MolWeight255.16
TPSA95.66
logP-1.49
QED0.6
SAscore2.95
Similarity0.52
NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)c1cccs1
C18H26N4O4S
MolWeight394.17
TPSA115.97
logP-0.35
QED0.62
SAscore3.44
Similarity0.48
NCC(=O)N1CCCC1C(=O)Nc1cccc(CO)c1
C14H19N3O3
MolWeight277.14
TPSA95.66
logP-0.45
QED0.73
SAscore2.45
Similarity0.46
NCC(=O)N1CCCC1C(=O)NC(CO)c1ccc(C(=O)C2CCCC2)cc1
C21H29N3O4
MolWeight387.22
TPSA112.73
logP0.22
QED0.61
SAscore3.04
Similarity0.46
NCC(=O)N1CCCC1C(=O)NC(CO)C1CCC(C(=O)c2cccs2)CC1
C20H29N3O4S
MolWeight407.19
TPSA112.73
logP0.59
QED0.59
SAscore3.4
Similarity0.46
NCC(=O)N1CCCC1C(=O)C1CC1
C10H16N2O2
MolWeight196.12
TPSA63.4
logP-0.72
QED0.69
SAscore2.91
Similarity0.46
NCC(=O)N1CCCC1C(=O)NC1CC1C(=O)NC(C(=O)O)c1cccs1
C17H22N4O5S
MolWeight394.13
TPSA141.83
logP-0.98
QED0.49
SAscore3.82
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)259.26
???
Molecular Refractivity (MR)60.442
???
Volume232
???
Density1.117
???
pKa8.114
???
Check Acidacid
???
nHA5
???
nHD4
???
nRot5
???
nRing1
???
MaxRing5
???
nHet8
???
fChar0
???
nRig8
???
Flexibility0.625
???
Stereo Centers2
???
TPSA132.96
???
logS-0.791
???
logP-2.502
???
Medicinal Chemistry
QED0.431
???
SAscore2.876
???
SCscore3.771
???
Fsp30.7
???
NPscore-0.351
???
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 Permeability-0.216
???
MDCK Permeability-4.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB0.000%
???
VD0.527
???
BBB Penetration-
???
Fu99.758%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.404
???
T1/20.406
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.458
???
IGC50-0.842
???
LC50FM3.238
???
LC50DM7.73
???
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 Rule2 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---
???