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C=CC(=O)Nc1cc(Nc2nccc(N3CC(CN(C)C)C(c4ccccc4)N3)n2)c(OC)cc1N1CCOCC1
C=CC(=O)Nc1cc(Nc2nccc(N3CC(CN(C)C)C(c4ccccc4)N3)n2)c(OC)cc1N1CCOCC1
Optimized 10
COc1cc(N2C=C2)c(C(=O)O)cc1Nc1nccc(N2CCC(OC(Cl)Cl)C(CN(C)C)C2)n1
C23H28Cl2N6O4
MolWeight523.42
TPSA103.06
logP3.75
QED0.45
SAscore4.08
Similarity0.43
C=CC(=O)Nc1cc(CC)c(NC(O)=NC=CC2=CC(N3CCN(c4ccccc4)CC3C)=C2)cc1OC
C30H35N5O3
MolWeight513.64
TPSA89.43
logP5.26
QED0.24
SAscore3.84
Similarity0.38
C=CC(=O)NCc1cccnc1Nc1ccccc1NCC(CN(C)C)N1CCOCC1
C24H34N6O2
MolWeight438.58
TPSA81.76
logP2.3
QED0.47
SAscore3.28
Similarity0.37
C=CC(=O)Nc1cc(Nc2cccc(C3NC(c4ccco4)C(CO)C3=O)c2)c(C)nc1N1CCCC1
C28H31N5O4
MolWeight501.59
TPSA119.73
logP4.01
QED0.34
SAscore4.11
Similarity0.36
COC(=O)/C=C/NC(=O)N1CC(CN(C)C)C(c2ccccc2)Nc2c(Br)cccc21
C23H27BrN4O3
MolWeight487.4
TPSA73.91
logP4.0
QED0.49
SAscore3.85
Similarity0.35
C=CC(=O)Nc1cc(-c2cccc(N3CC(CN4CC5(CCC5)C4)CCO3)c2)c(C)cc1N1CCOCC1
C31H40N4O3
MolWeight516.69
TPSA57.28
logP4.87
QED0.53
SAscore4.1
Similarity0.34
CCC(C)n1ccc(Nc2nccc(N3CC(=O)N(c4ccccc4)C4(CCCC4)C3)n2)c(OC)c1=O
C28H34N6O3
MolWeight502.62
TPSA92.59
logP4.53
QED0.51
SAscore4.06
Similarity0.34
O=C(O)Nc1cc(F)c(-c2ccnc(NC(=O)NC3(c4ccccn4)CC3)n2)c(N2CCOCC2)c1
C24H24FN7O4
MolWeight493.5
TPSA141.6
logP3.42
QED0.41
SAscore3.0
Similarity0.34
CCOC(=O)CNCC(CN(C)C)c1cccc(N2CCOCC2)c1-c1ccccc1SC
C26H37N3O3S
MolWeight471.67
TPSA54.04
logP3.71
QED0.4
SAscore3.26
Similarity0.33
C=CN1CC(CN(C)C)C(N2CC(c3ccc(CF)cc3OC)C(O)=N2)c2ccccc21
C25H31FN4O2
MolWeight438.55
TPSA51.54
logP4.32
QED0.7
SAscore4.39
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)558.69
???
Molecular Refractivity (MR)161.876
???
Volume516
???
Density1.083
???
pKa6.044
???
Check Acidbase
???
nHA10
???
nHD3
???
nRot10
???
nRing5
???
MaxRing6
???
nHet11
???
fChar0
???
nRig31
???
Flexibility0.323
???
Stereo Centers2
???
TPSA107.12
???
logS-5.144
???
logP3.434
???
Medicinal Chemistry
QED0.321
???
SAscore3.953
???
SCscore5.0
???
Fsp30.367
???
NPscore-1.101
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule3 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.345
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.926%
???
VD0.735
???
BBB Penetration---
???
Fu16.873%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.587
???
T1/20.634
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity--
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.069
???
IGC501.86
???
LC50FM6.36
???
LC50DM6.336
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule11 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???