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C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
Optimized 10
C#Cc1c(F)ccc2cc(F)cc(C#CC(F)=Cc3ccnc(OC4CCC45CCCN4CC(C5)C45CN5)c3)c12
C33H28F3N3O
MolWeight539.6
TPSA47.3
logP5.8
QED0.34
SAscore6.55
Similarity0.34
C#Cc1c(C)ccc2cc(F)cc(N3CCc4cc(CN=C(O)c5ccnc(O)n5)nc(N5CC6CCC(C6)C5)c43)c12
C33H31FN6O2
MolWeight562.65
TPSA97.97
logP5.59
QED0.19
SAscore5.23
Similarity0.33
CCOCN1CCCc2ccccc2C1=Cc1nc(N2CC3CC[C@@H](C2)N3)nc2c(OC)cc(C3CC3)cc12
C32H39N5O2
MolWeight525.7
TPSA62.75
logP5.2
QED0.46
SAscore4.79
Similarity0.32
Cc1c(F)cc(F)c(F)c1-c1cccc(O)c1N1CCCc2cc(OCC3CC4CC(F)CN(C3)C4)nnc21
C29H30F4N4O2
MolWeight542.58
TPSA61.72
logP5.72
QED0.33
SAscore5.31
Similarity0.31
O=c1[nH]c2cc(F)cc(F)c2c2cccc(-c3cc(Cl)nc(N4CCN5CCCC(C5)C4)c3C3CC3)c12
C29H27ClF2N4O
MolWeight521.01
TPSA52.23
logP6.08
QED0.26
SAscore4.52
Similarity0.29
C#CC(C)(C)c1c2ccc(F)c1C(O)c1ccc3c(F)cc4nc(=O)cc(N5CC6CC[C@H](C6)C5)nc4c3c1-2
C32H27F2N3O2
MolWeight523.58
TPSA66.32
logP5.63
QED0.34
SAscore5.56
Similarity0.29
C#Cc1c(F)cc(F)c2ccc(C#Cc3cc(F)cc(N4CCCC(OC5CC5)(C(C)(O)C(N)=O)CC4)c3)nc12
C31H28F3N3O3
MolWeight547.58
TPSA88.68
logP4.18
QED0.47
SAscore4.39
Similarity0.29
N#Cc1cccc2c1=C(CCOc1cccc(-c3ncc(N4CC5CNC(C5)C4)nc3N3CCCC3)c1F)C=2
C31H31FN6O
MolWeight522.63
TPSA77.31
logP2.97
QED0.51
SAscore4.91
Similarity0.28
C#C[C@@H](c1cccc2cc(N3CCCC4CN5CCCN5C4=NC(O)=N3)ncc12)C1CCCCC1F
C28H33FN6O
MolWeight488.61
TPSA67.56
logP4.86
QED0.62
SAscore5.52
Similarity0.26
C#Cc1ccccc1C(=O)N1CC2CCC1CN(C1=NC=C3N=C(C45CCCN(CCC4)C5F)C(F)=CC31)C2
C31H33F2N5O
MolWeight529.64
TPSA51.51
logP4.55
QED0.42
SAscore6.06
Similarity0.25
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)600.65
???
Molecular Refractivity (MR)160.495
???
Volume510
???
Density1.178
???
pKa5.867
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot5
???
nRing8
???
MaxRing10
???
nHet11
???
fChar0
???
nRig41
???
Flexibility0.122
???
Stereo Centers4
???
TPSA86.64
???
logS-4.273
???
logP4.706
???
Medicinal Chemistry
QED0.319
???
SAscore5.794
???
SCscore4.984
???
Fsp30.424
???
NPscore-0.186
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.837
???
MDCK Permeability-8.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%-
???
F30%---
???
Distribution
PPB96.897%
???
VD3.297
???
BBB Penetration---
???
Fu26.622%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL3.352
???
T1/20.72
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.714
???
IGC501.72
???
LC50FM5.794
???
LC50DM5.902
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???