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CN(C)Cc1cc(Nc2ncc(Cl)c(Nc3c(F)cccc3P(C)(C)=O)n2)ccc1[C@@H]1CCOC1
CN(C)Cc1cc(Nc2ncc(Cl)c(Nc3c(F)cccc3P(C)(C)=O)n2)ccc1[C@@H]1CCOC1
Optimized 10
CN(C)Cc1cc(Cl)cc(-c2ccnc(NC(O)=Nc3c(F)cccc3C3CCOC3)n2)n1
C23H24ClFN6O2
MolWeight470.94
TPSA95.76
logP4.55
QED0.4
SAscore3.66
Similarity0.43
CN(C)Cc1cc(Nc2ccc(Nc3nc(P(C)(C)=O)ccc3Cl)cc2)cnc1C=CC=O
C24H27ClN5O2P
MolWeight483.94
TPSA87.22
logP5.14
QED0.25
SAscore3.32
Similarity0.42
COc1cccc2c1C(=O)N(c1ncc(Cl)c(Nc3cc([C@@H]4CCOC4)c(F)s3)n1)C2
C21H18ClFN4O3S
MolWeight460.92
TPSA76.58
logP4.75
QED0.59
SAscore3.71
Similarity0.4
CC(=O)n1ncc(F)c1Nc1cnc(Nc2cc(CN(C)C)c(CO)c(P(C)(C)=O)c2)nc1
C21H27FN7O3P
MolWeight475.47
TPSA125.27
logP2.76
QED0.42
SAscore3.55
Similarity0.37
C=CCNC(=O)c1ccc(Nc2ncc(F)c(Nc3cn(C4CCCC4)nc3CN(C)C)n2)cc1F
C25H30F2N8O
MolWeight496.57
TPSA100.0
logP4.53
QED0.35
SAscore3.04
Similarity0.35
Cc1nc(Nc2cccc(Cl)c2CN(C)C)ncc1NC(c1nn[nH]n1)c1c(F)cccc1F
C22H22ClF2N9
MolWeight485.93
TPSA107.54
logP4.24
QED0.34
SAscore3.54
Similarity0.35
CN(C)Cc1cccc(NC(=O)Nc2ccc(Cl)c3c(F)cc(F)nc23)c1[C@@H]1CCNC1=O
C23H22ClF2N5O2
MolWeight473.91
TPSA86.36
logP4.48
QED0.48
SAscore3.53
Similarity0.34
CN(C)C(=O)c1cc(-c2nnc([C@@H]3CCCN3)n2-c2c(Cl)cccc2P(C)(C)=O)ccc1Cl
C23H26Cl2N5O2P
MolWeight506.37
TPSA80.12
logP4.62
QED0.51
SAscore3.53
Similarity0.33
COC1=Nc2c(F)cccc2N(C[C@@H]2CCOC2)CC(c2cccc(N(C)C)c2P(=O)(O)O)=C1F
C24H28F2N3O5P
MolWeight507.47
TPSA94.83
logP3.61
QED0.6
SAscore4.07
Similarity0.32
CN(C)Cc1ccc(Cl)c2c1COC(Nc1ccc(N3CCOCN(C)CC3)cc1F)=N2
C23H29ClFN5O2
MolWeight461.97
TPSA52.57
logP3.9
QED0.74
SAscore3.23
Similarity0.31
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)517.97
???
Molecular Refractivity (MR)141.106
???
Volume451
???
Density1.148
???
pKa5.31
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot8
???
nRing4
???
MaxRing6
???
nHet10
???
fChar0
???
nRig24
???
Flexibility0.333
???
Stereo Centers1
???
TPSA79.38
???
logS-5.109
???
logP5.57
???
Medicinal Chemistry
QED0.378
???
SAscore3.589
???
SCscore4.974
???
Fsp30.36
???
NPscore-1.185
???
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 Permeability0.667
???
MDCK Permeability5.0e-07
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.779
???
BBB Penetration---
???
Fu25.073%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.76
???
T1/20.988
???
Toxicity
hERG Blockers+
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.706
???
IGC501.966
???
LC50FM5.988
???
LC50DM7.087
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor+
???