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CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(OC)c(Cl)c1.Cl
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(OC)c(Cl)c1.Cl
Optimized 10
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2)c1ccc(OC)cc1Cl
C26H31ClN4O2
MolWeight466.21
TPSA68.18
logP5.99
QED0.46
SAscore3.58
Similarity0.62
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)C2=O)c1ccc(OC)c(C)c1Cl
C26H29ClN4O3
MolWeight480.19
TPSA85.25
logP5.57
QED0.47
SAscore3.6
Similarity0.57
CCC(CC)(NC(=O)c1c(C)nn2c1NC(C)=CC=C2OC)c1ccc(Cl)cc1
C22H27ClN4O2
MolWeight414.18
TPSA68.18
logP4.96
QED0.69
SAscore3.38
Similarity0.48
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](C)CC2=O)c1ccc(OC)cc1
C21H28N4O3
MolWeight384.22
TPSA85.25
logP3.56
QED0.8
SAscore3.48
Similarity0.47
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CS2)C(=O)NCC(C)CCl
C23H32ClN5O2S
MolWeight477.2
TPSA88.05
logP4.27
QED0.47
SAscore4.29
Similarity0.42
CCC(CC)(NC(=O)c1c(C)nn2c1C[C@@H](C)C2)c1ccccc1Cl
C20H26ClN3O
MolWeight359.18
TPSA46.92
logP4.54
QED0.85
SAscore3.56
Similarity0.42
CCC(CC)(NC(=O)c1cnn2c1N(c1ccccc1)CC2)c1ccc(OC)cc1Cl
C24H27ClN4O2
MolWeight438.18
TPSA59.39
logP4.79
QED0.55
SAscore2.88
Similarity0.41
CCC(CC)(NC(=O)c1c(C)nn2c1NCC[C@H]2CO)c1ccc(C)cc1
C21H30N4O2
MolWeight370.24
TPSA79.18
logP2.87
QED0.73
SAscore3.56
Similarity0.41
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](C)C2)c1ccc(Cl)o1
C17H23ClN4O2
MolWeight350.15
TPSA72.09
logP3.63
QED0.86
SAscore4.15
Similarity0.39
CCC(CC)(NC(=O)c1c(C)nn2c1[C@H]2C)c1ccc(Cl)cc1Cl
C18H21Cl2N3O
MolWeight365.11
TPSA46.92
logP4.6
QED0.82
SAscore3.77
Similarity0.38
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)531.53
???
Molecular Refractivity (MR)148.687
???
Volume461
???
Density1.153
???
pKa4.819
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot7
???
nRing4
???
MaxRing9
???
nHet8
???
fChar0
???
nRig23
???
Flexibility0.304
???
Stereo Centers1
???
TPSA68.18
???
logS-6.927
???
logP7.013
???
Medicinal Chemistry
QED0.344
???
SAscore3.725
???
SCscore4.454
???
Fsp30.429
???
NPscore-0.675
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.527
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD0.763
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL1.969
???
T1/20.994
???
Toxicity
hERG Blockers+
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.995
???
IGC502.357
???
LC50FM6.728
???
LC50DM6.815
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???