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CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
Optimized 10
CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(N)c1=O
C20H27N3O
MolWeight325.22
TPSA51.26
logP4.0
QED0.91
SAscore2.29
Similarity0.84
CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=NC=O
C21H26ClN3O
MolWeight371.18
TPSA37.6
logP4.28
QED0.71
SAscore2.81
Similarity0.8
CCCCn1ccc(N2CCC(c3ccccc3)CC2)c1O
C19H26N2O
MolWeight298.2
TPSA28.4
logP4.72
QED0.89
SAscore2.32
Similarity0.77
CCCCn1ccc(N2CCC(N3CCC(c4ccccc4)CC3)CC2)c(Cl)c(=O)c1=O
C26H34ClN3O2
MolWeight455.23
TPSA45.55
logP5.13
QED0.6
SAscore2.63
Similarity0.71
CCCCn1ccc(N2CCC(c3cccc(Cl)c3)CC2)c(Cl)c(=O)c1=O
C21H24Cl2N2O2
MolWeight406.12
TPSA42.31
logP5.11
QED0.68
SAscore2.54
Similarity0.69
CCCCn1ccc(N2CCC(c3ccccc3)(C3CC3)CC2)c(Cl)c1=O
C23H29ClN2O
MolWeight384.2
TPSA25.24
logP5.38
QED0.68
SAscore2.59
Similarity0.68
CCCCn1ccc(N2CCC(c3ccccc3)C2=O)c(Cl)c1=O
C19H21ClN2O2
MolWeight344.13
TPSA42.31
logP3.63
QED0.83
SAscore2.91
Similarity0.67
CCCCn1cc(N2CCC(c3ccccc3)CC2)c(=O)[nH]1
C18H25N3O
MolWeight299.2
TPSA41.03
logP3.14
QED0.92
SAscore2.56
Similarity0.66
CCCCn1ccc(N2CCC(S(=O)(=O)NCCc3ccccc3)CC2)c(Cl)c1=O
C22H30ClN3O3S
MolWeight451.17
TPSA71.41
logP3.66
QED0.63
SAscore2.53
Similarity0.66
CCCCN1CC(N2CCC(c3ccccc3)CC2)=C(Cl)C1=O
C19H25ClN2O
MolWeight332.17
TPSA23.55
logP4.08
QED0.81
SAscore2.46
Similarity0.65
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)344.89
???
Molecular Refractivity (MR)101.25
???
Volume324
???
Density1.064
???
pKa5.747
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot5
???
nRing3
???
MaxRing6
???
nHet4
???
fChar0
???
nRig19
???
Flexibility0.263
???
Stereo Centers0
???
TPSA25.24
???
logS-5.529
???
logP4.686
???
Medicinal Chemistry
QED0.786
???
SAscore2.211
???
SCscore3.931
???
Fsp30.45
???
NPscore-1.061
???
Lipinski RuleAccepted
???
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 Permeability1.285
???
MDCK Permeability6.2e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB97.652%
???
VD4.191
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.987
???
T1/20.094
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors3.055
???
IGC502.158
???
LC50FM5.688
???
LC50DM9.036
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???