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N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
Optimized 10
N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccco1
C26H26N2O3
MolWeight414.19
TPSA77.47
logP3.79
QED0.61
SAscore3.19
Similarity0.78
N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CS1(=O)=O)(c1ccccc1)c1ccccc1
C27H26N2O4S
MolWeight474.16
TPSA98.47
logP3.69
QED0.56
SAscore3.38
Similarity0.78
N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccc(=O)[nH]c1
C27H27N3O3
MolWeight441.21
TPSA97.19
logP3.22
QED0.58
SAscore3.2
Similarity0.77
N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1c1ccccc1)(c1ccccc1)c1ccccc1
C34H32N2O2
MolWeight500.25
TPSA64.33
logP6.15
QED0.29
SAscore3.38
Similarity0.69
N#CC(CCN1CCC(C(=O)O)(C(=O)c2ccccc2)CC1)(c1ccccc1)c1cccc(F)c1
C29H27FN2O3
MolWeight470.2
TPSA81.4
logP4.63
QED0.37
SAscore3.2
Similarity0.65
N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)C1COC1
C25H28N2O3
MolWeight404.21
TPSA73.56
logP3.54
QED0.76
SAscore3.34
Similarity0.64
N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)C1OCCO1
C25H28N2O4
MolWeight420.2
TPSA82.79
logP3.13
QED0.74
SAscore3.45
Similarity0.62
CC(C)C1(C(=O)O)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)C1
C24H28N2O2
MolWeight376.22
TPSA64.33
logP3.56
QED0.78
SAscore3.16
Similarity0.61
N#CC(CCN1CCN(C(=O)c2ccc[nH]2)CC1)(c1ccccc1)c1ccccc1
C25H26N4O
MolWeight398.21
TPSA63.13
logP3.43
QED0.69
SAscore2.49
Similarity0.6
N#CC(CN1CCC(C(=O)O)(C2CC2)CC1)(c1ccccc1)c1ccccc1
C24H26N2O2
MolWeight374.2
TPSA64.33
logP3.57
QED0.83
SAscore2.65
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)424.54
???
Molecular Refractivity (MR)125.324
???
Volume400
???
Density1.061
???
pKa4.449
???
Check Acidacid
???
nHA3
???
nHD1
???
nRot7
???
nRing4
???
MaxRing6
???
nHet4
???
fChar0
???
nRig26
???
Flexibility0.269
???
Stereo Centers0
???
TPSA64.33
???
logS-3.188
???
logP5.005
???
Medicinal Chemistry
QED0.579
???
SAscore2.481
???
SCscore2.924
???
Fsp30.286
???
NPscore-0.41
???
Lipinski RuleRejected
???
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 Permeability0.88
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.415%
???
VD2.07
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.88
???
T1/20.888
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.916
???
IGC502.442
???
LC50FM6.329
???
LC50DM7.083
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???