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CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
Optimized 10
CCN(CC)CCOC(=O)C(N)c1ccc(N)cc1Cl
C14H22ClN3O2
MolWeight299.14
TPSA81.58
logP1.44
QED0.59
SAscore2.87
Similarity0.69
CCN(CC)CCOC(=O)c1ccc(N)cc1OC(=O)c1ccc(N)cc1Cl
C20H24ClN3O4
MolWeight405.15
TPSA107.88
logP3.47
QED0.39
SAscore2.39
Similarity0.64
CCN(CC)CCOC(=O)c1ccc(N)cc1-c1cccs1
C17H22N2O2S
MolWeight318.14
TPSA55.56
logP3.56
QED0.63
SAscore2.26
Similarity0.63
CCN(CC)CCOC(=O)c1ccc(N)cc1[C@@H]1C=CCS1
C17H24N2O2S
MolWeight320.16
TPSA55.56
logP3.1
QED0.48
SAscore3.42
Similarity0.63
CCN(CC)CCOC(=O)c1ccc(N)cc1Cn1cc(Cl)oc1=O
C17H22ClN3O4
MolWeight367.13
TPSA90.7
logP2.28
QED0.57
SAscore2.84
Similarity0.62
CCN(CC)CCOC(=O)c1ccc(N)cc1C1(O)CCOC1=O
C17H24N2O5
MolWeight336.17
TPSA102.09
logP0.57
QED0.56
SAscore3.31
Similarity0.6
CCN(CC)CCOC(=O)c1ccc(N)cc1[C@@H]1COCC(=O)N1
C17H25N3O4
MolWeight335.18
TPSA93.89
logP0.49
QED0.57
SAscore3.23
Similarity0.59
CCN(CC)CCOC(=O)c1ccc(-n2cccc2C#N)cc1Cl
C18H20ClN3O2
MolWeight345.12
TPSA58.26
logP3.61
QED0.72
SAscore2.54
Similarity0.59
CCN(CC)CCOC(=O)C1COC(=O)N1c1ccc(N)cc1Cl
C16H22ClN3O4
MolWeight355.13
TPSA85.1
logP2.01
QED0.6
SAscore3.12
Similarity0.58
CCN(CC)CCOC(=O)c1ccc(N)cc1C[C@@H]1CCN(C)C[C@H]1Cl
C20H32ClN3O2
MolWeight381.22
TPSA58.8
logP3.05
QED0.43
SAscore3.45
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)270.76
???
Molecular Refractivity (MR)73.935
???
Volume251
???
Density1.079
???
pKa6.719
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot6
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig7
???
Flexibility0.857
???
Stereo Centers0
???
TPSA55.56
???
logS-2.833
???
logP2.421
???
Medicinal Chemistry
QED0.637
???
SAscore2.058
???
SCscore2.848
???
Fsp30.462
???
NPscore-1.306
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.045
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB61.876%
???
VD3.355
???
BBB Penetration+
???
Fu60.977%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.894
???
T1/20.021
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.241
???
IGC501.47
???
LC50FM4.557
???
LC50DM8.715
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???