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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)CO2)c1ccc(C)c(Cl)c1I
C25H28ClIN4O2
MolWeight578.09
TPSA68.18
logP5.49
QED0.36
SAscore4.03
Similarity0.54
CCC(CC)(NC(=O)c1cnn2c1N[C@@H](c1ccccc1)C2)c1ccc(OC)cc1Cl
C24H27ClN4O2
MolWeight438.18
TPSA68.18
logP5.23
QED0.53
SAscore3.52
Similarity0.52
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)nn2c1NC2)c1ccc(OC)cc1
C18H24N4O2
MolWeight328.19
TPSA68.18
logP3.01
QED0.86
SAscore3.04
Similarity0.46
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](C(C)C)C2)c1ccc(OC)cc1Cl
C22H31ClN4O2
MolWeight418.21
TPSA68.18
logP4.76
QED0.68
SAscore3.76
Similarity0.45
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)c1c(C)nn2c1NCCCC2=O)c1ccc(C)cc1
C21H28N4O2
MolWeight368.22
TPSA76.02
logP3.51
QED0.84
SAscore2.97
Similarity0.41
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](C)C2)c1cccnc1Cl
C18H24ClN5O
MolWeight361.17
TPSA71.84
logP3.32
QED0.8
SAscore3.89
Similarity0.39
CCC(CC)(NC(=O)c1cnn2c1C2)c1ccc(C)cc1Cl
C17H20ClN3O
MolWeight317.13
TPSA46.92
logP3.69
QED0.78
SAscore3.48
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)531.53
???
Molecular Refractivity (MR)148.687
???
Volume460
???
Density1.155
???
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---
???