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CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1
CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1
Optimized 10
CC1CCN(c2ccc(C#N)cc2NC(=O)c2ccc(CO)o2)CC1
C19H21N3O3
MolWeight339.16
TPSA89.5
logP2.87
QED0.89
SAscore2.33
Similarity0.75
CC1CCN(c2ccc(CO)cc2NC(=O)c2cc3oc2cc3C#N)CC1
C21H21N3O3
MolWeight363.16
TPSA89.5
logP3.6
QED0.74
SAscore3.41
Similarity0.68
CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(NC(=O)C3CC3)o2)CC1
C22H27N3O4
MolWeight397.2
TPSA94.81
logP3.59
QED0.69
SAscore2.48
Similarity0.68
CC1CCN(c2ccc(C#N)cc2NC(=O)c2ccc(CO)cc2)CC1
C21H23N3O2
MolWeight349.18
TPSA76.36
logP3.34
QED0.89
SAscore2.07
Similarity0.67
CC1CCN(c2ccc(CO)cc2NC(=O)C2=CC=C(C#N)[C@H](O)C2)CC1
C21H25N3O3
MolWeight367.19
TPSA96.59
logP2.14
QED0.76
SAscore3.41
Similarity0.65
CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc[nH]2)CC1
C18H23N3O2
MolWeight313.18
TPSA68.36
logP3.09
QED0.81
SAscore2.31
Similarity0.65
CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(Cc3ccccn3)o2)CC1
C24H27N3O3
MolWeight405.21
TPSA78.6
logP3.89
QED0.64
SAscore2.44
Similarity0.65
CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)c3c2C(=O)N3)CC1
C22H22N4O3
MolWeight390.17
TPSA105.46
logP2.8
QED0.74
SAscore2.68
Similarity0.65
CC1CCN(c2ccc(CO)cc2NC(=O)[C@H]2CC=C(C#N)O2)CC1
C19H23N3O3
MolWeight341.17
TPSA85.59
logP2.23
QED0.88
SAscore3.23
Similarity0.63
CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(-c3ccco3)cc2C#N)CC1
C25H25N3O3
MolWeight415.19
TPSA89.5
logP4.22
QED0.62
SAscore2.47
Similarity0.62
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)339.4
???
Molecular Refractivity (MR)94.352
???
Volume311
???
Density1.091
???
pKa5.588
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot4
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers0
???
TPSA89.5
???
logS-5.469
???
logP3.132
???
Medicinal Chemistry
QED0.893
???
SAscore2.482
???
SCscore3.704
???
Fsp30.368
???
NPscore-1.236
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.165
???
MDCK Permeability-3.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.258%
???
VD1.798
???
BBB Penetration++
???
Fu24.716%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.869
???
T1/20.331
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.709
???
IGC501.394
???
LC50FM4.475
???
LC50DM8.473
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???