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N#CC(C(=O)NCCC1CCN(Cc2ccccc2)CC1)=C1c2ccccc2Oc2ccccc21
N#CC(C(=O)NCCC1CCN(Cc2ccccc2)CC1)=C1c2ccccc2Oc2ccccc21
Optimized 10
N#CC(C(=O)NCCCC1CCCN(Cc2ccccc2)C1)=C1C(=O)Oc2ccccc21
C26H27N3O3
MolWeight429.52
TPSA82.43
logP3.69
QED0.24
SAscore3.0
Similarity0.61
N#CC(C(=O)NCCCc1ccc(-c2ccccc2)cc1)=C1c2ccccc2Oc2ccccc21
C31H24N2O2
MolWeight456.55
TPSA62.12
logP6.53
QED0.18
SAscore2.39
Similarity0.6
N#CC(=Cc1ccccc1-c1ccccc1)C(=O)NCC1CCN(CCc2ccccc2)CC1
C30H31N3O
MolWeight449.6
TPSA56.13
logP5.33
QED0.37
SAscore2.28
Similarity0.55
N#CCC(C(=O)NCCC1CCN(Cc2ccccc2)C1)=C1Nc2ccccc2OC1C1CC1
C28H32N4O2
MolWeight456.59
TPSA77.39
logP4.47
QED0.57
SAscore3.7
Similarity0.5
N#CC(C#N)=C(NC(=O)CCC1CCN(Cc2ccccc2)CC1)c1coc2ccccc12
C27H26N4O2
MolWeight438.53
TPSA93.06
logP5.0
QED0.52
SAscore2.77
Similarity0.5
N#CC(C#N)=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
C25H26N4O2
MolWeight414.51
TPSA81.31
logP4.07
QED0.69
SAscore2.68
Similarity0.49
N#CC(C(=O)N1CCC(CCCc2ccccc2)CC1)=C1CCOc2ccccc21
C26H28N2O2
MolWeight400.52
TPSA53.33
logP5.01
QED0.52
SAscore2.56
Similarity0.49
N#CC(=CC1CCN(Cc2ccccc2)CC1)NC(=O)C(C#N)(c1ccccc1)c1ccco1
C28H26N4O2
MolWeight450.54
TPSA93.06
logP4.53
QED0.53
SAscore3.61
Similarity0.46
CN(CCC1CCN(Cc2ccccc2)CC1=O)C(=O)C(C#N)(c1ccccc1)c1ccccc1
C30H31N3O2
MolWeight465.6
TPSA64.41
logP4.44
QED0.49
SAscore3.27
Similarity0.44
CC1(C)CN(C(=O)C(O)=NCC2CCN(Cc3ccccc3)CC2)Cc2ccccc2O1
C26H33N3O3
MolWeight435.57
TPSA65.37
logP4.05
QED0.58
SAscore2.8
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)463.58
???
Molecular Refractivity (MR)136.663
???
Volume431
???
Density1.076
???
pKa5.727
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot6
???
nRing5
???
MaxRing14
???
nHet5
???
fChar0
???
nRig31
???
Flexibility0.194
???
Stereo Centers0
???
TPSA65.36
???
logS-5.58
???
logP5.536
???
Medicinal Chemistry
QED0.301
???
SAscore2.525
???
SCscore3.768
???
Fsp30.267
???
NPscore-0.847
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.04
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate-
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD1.43
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL1.229
???
T1/20.951
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.603
???
IGC502.461
???
LC50FM6.369
???
LC50DM6.31
???
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 Rule3 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???