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CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
Optimized 10
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)c1ccccc1
C27H27N5O3
MolWeight469.21
TPSA112.07
logP5.12
QED0.34
SAscore2.84
Similarity0.71
CCCCC(=O)N(Cc1ccc(-c2nn[nH]n2)cc1)[C@H](C)C(=O)O
C16H21N5O3
MolWeight331.16
TPSA112.07
logP2.01
QED0.76
SAscore2.81
Similarity0.64
CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)[C@@H]1CC1=O
C22H23N5O2
MolWeight389.19
TPSA91.84
logP3.41
QED0.6
SAscore2.91
Similarity0.62
CCCCC(=O)N(Cc1ccc(-c2cccc3c2C3)cc1)[C@H](C)CO
C22H27NO2
MolWeight337.2
TPSA40.54
logP4.04
QED0.67
SAscore2.8
Similarity0.5
CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n1C
C21H20N6O3
MolWeight404.16
TPSA107.69
logP2.89
QED0.49
SAscore2.55
Similarity0.5
CCCCC(=O)N(Cc1ccc(C2=CC3=CC=C2C3)cc1)[C@@H](C)C(=O)O
C22H25NO3
MolWeight351.18
TPSA57.61
logP4.89
QED0.76
SAscore4.04
Similarity0.48
CCCCC(=O)N(Cc1ccc(-c2ccco2)cc1)[C@@H](CO)C(=O)O
C19H23NO5
MolWeight345.16
TPSA90.98
logP2.39
QED0.73
SAscore2.78
Similarity0.47
CCCCC(=O)N(Cc1ccc2c(c1)Cc1ccccc1-2)[C@@H](C(N)=O)C(=O)O
C22H24N2O4
MolWeight380.17
TPSA100.7
logP2.61
QED0.59
SAscore2.96
Similarity0.46
CCCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)O
C15H21NO3
MolWeight263.15
TPSA57.61
logP2.68
QED0.82
SAscore2.35
Similarity0.45
CCCCC(=O)N(c1ccc(C2CC2)cc1-c1nn[nH]n1)[C@H](C)C(=O)O
C18H23N5O3
MolWeight357.18
TPSA112.07
logP2.5
QED0.75
SAscore3.19
Similarity0.43
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)435.53
???
Molecular Refractivity (MR)121.386
???
Volume406
???
Density1.073
???
pKa4.682
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot10
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig19
???
Flexibility0.526
???
Stereo Centers1
???
TPSA112.07
???
logS-3.218
???
logP4.162
???
Medicinal Chemistry
QED0.494
???
SAscore2.901
???
SCscore4.19
???
Fsp30.375
???
NPscore-0.806
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.559
???
MDCK Permeability5.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.189%
???
VD0.447
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL0.972
???
T1/20.893
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.277
???
IGC502.535
???
LC50FM6.248
???
LC50DM7.454
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???