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C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc([O:1]C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc([O:1]C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
Optimized 10
Cc1c(F)ccc2cc(O)cc(-c3ncnccc(OCC4CCC5(CCC5)CN4)nc(N4CCC[C@@H]4C)c3O)c12
C32H38FN5O3
MolWeight559.69
TPSA103.63
logP5.96
QED0.35
SAscore5.07
Similarity0.36
C#Cc1c(F)ccc2cccc(-c3nc(Oc4cc(F)cc(N5CCCC5=O)c4N)cc(N4CCCC5(CC5)C4)n3)c12
C33H29F2N5O2
MolWeight565.62
TPSA84.58
logP6.44
QED0.22
SAscore3.84
Similarity0.34
C#Cc1c(F)c(-c2nccc(F)c2N2CC2)nc(OC[C@@]2(F)CCCN2C2CCC2)c(Cl)c1=O
C24H22ClF3N4O2
MolWeight490.91
TPSA58.33
logP3.93
QED0.35
SAscore4.24
Similarity0.32
C#Cc1c(F)ccc2ccc3c(c12)CCCN3C(=O)OCc1cc(O)ccc1N1CCCC2C(C1)C2(F)CC
C32H32F2N2O3
MolWeight530.62
TPSA53.01
logP6.72
QED0.38
SAscore4.29
Similarity0.3
Nc1cc(F)cc2cc(F)cc(-c3ccc4c(c3)C3CCN4C4=NC=NC(OCC56CCCN5CCC6)=NC=C43)c12
C32H30F2N6O
MolWeight552.63
TPSA78.81
logP6.0
QED0.41
SAscore5.32
Similarity0.3
C#Cc1cc(F)c2cc1C([C@]1(F)CCCN1c1cccc(OCC3(O)CC4CN(C5CC5)C(C3)C4=O)n1)=CC=C2
C32H31F2N3O3
MolWeight543.61
TPSA65.9
logP4.51
QED0.43
SAscore6.16
Similarity0.3
CCOc1c(F)ccc2cc3c(cc12)CN(c1ccc2c(N4CCCC4C4CCCC4)c(-c4nc[nH]n4)cc-2nn1)C3
C33H34FN7O
MolWeight563.68
TPSA83.06
logP6.74
QED0.24
SAscore3.95
Similarity0.28
C#Cc1c(F)c(Cl)c2cnc(N3CC[C@H](O)[C@H](O)C3)nc(-c3cccc(Br)c3)c1-2
C21H16BrClFN3O2
MolWeight476.73
TPSA69.48
logP3.72
QED0.55
SAscore3.82
Similarity0.27
O=C(OC[C@H]1CC[C@H](F)C1)N1C[C@@H]2CCCN2C(c2ccc3c(Br)ccc(F)c3c2F)=N1
C23H23BrF3N3O2
MolWeight510.35
TPSA45.14
logP5.6
QED0.54
SAscore4.28
Similarity0.27
COc1ccc2c(F)cc(C(O)=NCc3cc(N4CCCC(F)(F)C4)nc([C@@H]4CCC(=O)N4)c3F)cc2c1
C27H26F4N4O3
MolWeight530.52
TPSA87.05
logP5.21
QED0.26
SAscore3.92
Similarity0.26
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)600.65
???
Molecular Refractivity (MR)160.495
???
Volume508
???
Density1.182
???
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--
???