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NC(CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C(=O)O
NC(CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C(=O)O
Optimized 10
NC(CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C(=O)C1=O)C(=O)O
C21H21N3O5
MolWeight395.15
TPSA129.8
logP1.35
QED0.61
SAscore2.99
Similarity0.85
CN1C(=O)C(c2ccccc2)(c2ccccc2)NC(=O)N1CCCC(N)C(=O)O
C21H24N4O4
MolWeight396.18
TPSA115.97
logP1.02
QED0.66
SAscore3.19
Similarity0.83
NC(CCCN1C(=O)CCNC(=O)C(c2ccccc2)(c2ccccc2)NC1=O)C(=O)O
C23H26N4O5
MolWeight438.19
TPSA141.83
logP0.63
QED0.51
SAscore3.52
Similarity0.77
NC(CCCN1C(=O)NC(=O)C(c2ccccc2)(c2ccccc2)C1=O)C(=O)O
C21H21N3O5
MolWeight395.15
TPSA129.8
logP1.3
QED0.61
SAscore2.87
Similarity0.76
NC(CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2C1=O)C(=O)O
C26H25N3O4
MolWeight443.18
TPSA112.73
logP3.11
QED0.52
SAscore2.9
Similarity0.73
NC(CCCN1C(=O)NC(C2=CC2)(c2ccccc2)C1=O)C(=O)O
C17H19N3O4
MolWeight329.14
TPSA112.73
logP1.26
QED0.51
SAscore3.36
Similarity0.71
CC1(C)N=C(O)C(c2ccccc2)(c2ccccc2)NC(=O)N1CCCC(N)C(=O)O
C23H28N4O4
MolWeight424.21
TPSA128.25
logP2.75
QED0.54
SAscore3.37
Similarity0.71
NC(CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1
C25H25N3O2
MolWeight399.19
TPSA75.43
logP4.04
QED0.59
SAscore2.72
Similarity0.68
NC(CCCN1CN(C(O)c2ccco2)C(=O)C(c2ccccc2)(c2ccccc2)NC1=O)C(=O)O
C26H28N4O6
MolWeight492.2
TPSA149.34
logP2.11
QED0.36
SAscore3.77
Similarity0.66
NC(CCCN1C(=O)NC(c2ccccc2)(c2cc3ccc2CC3)C1=O)C(=O)O
C22H23N3O4
MolWeight393.17
TPSA112.73
logP1.97
QED0.62
SAscore4.1
Similarity0.66
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)367.41
???
Molecular Refractivity (MR)98.754
???
Volume331
???
Density1.11
???
pKa6.831
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot7
???
nRing3
???
MaxRing6
???
nHet7
???
fChar0
???
nRig20
???
Flexibility0.35
???
Stereo Centers1
???
TPSA112.73
???
logS-2.947
???
logP1.674
???
Medicinal Chemistry
QED0.645
???
SAscore2.75
???
SCscore3.371
???
Fsp30.25
???
NPscore-0.349
???
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 Permeability0.664
???
MDCK Permeability-4.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB72.185%
???
VD1.224
???
BBB Penetration+++
???
Fu33.924%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL0.416
???
T1/20.785
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.281
???
IGC501.211
???
LC50FM4.411
???
LC50DM7.404
???
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 Rule3 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---
???