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C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6CC[C@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6CC[C@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
Optimized 10
C#Cc1c(F)ccc2cc(O)cc(C(=O)Oc3cc([C@@]45CCCN4C5)cc(N4C[C@H](O)CN4)c3F)c12
C27H23F2N3O4
MolWeight491.49
TPSA85.04
logP3.01
QED0.22
SAscore4.75
Similarity0.37
C#Cc1c(O)ccc(C#N)c1-c1nccc2cc(O)c(N3C=C(N(C)C)C=CN=C3N3C[C@@H]4CC[C@H](C3)N4)cc12
C31H29N7O2
MolWeight531.62
TPSA111.25
logP3.69
QED0.44
SAscore5.45
Similarity0.32
O=C(O)c1cc(F)nc2cccc(C3=NC(F)=CC(N4CC5(F)CC4CN5)=NC(OCC45CCCN4CCC5)=C3F)c12
C29H28F4N6O3
MolWeight584.57
TPSA102.65
logP4.21
QED0.31
SAscore5.76
Similarity0.31
C#Cc1c(-c2cnc(N3[CH]C(F)[C@]4(NC=N)CCCC[C@H]4C3)nc(O)cco2)ccc2cnc(F)c(F)c12
C27H24F3N6O2
MolWeight521.52
TPSA111.16
logP4.82
QED0.2
SAscore5.65
Similarity0.3
C#Cc1c(F)ccc(Cl)c1-c1nccc2cc(O)nc(CN3CCC[C@@H]4COCCN4CCN3C[CH]C)c12
C29H32ClFN5O2
MolWeight537.06
TPSA64.96
logP4.51
QED0.48
SAscore4.71
Similarity0.29
Cc1c(F)ccc2cc(O)cc(CN3C=Nc4cc(-c5nc(C(F)F)nn5C)cc(N5CCC6(CC(N)C6)C5)c4C3)c12
C31H32F3N7O
MolWeight575.64
TPSA95.8
logP5.72
QED0.32
SAscore4.36
Similarity0.29
C[C@@]12CCCN1C[C@H](F)CN(c1cc(F)cccc3nc(Oc4c(O)ccnc4C=O)c1C1CNCC14CN3C4)C2
C30H34F2N6O3
MolWeight564.64
TPSA94.06
logP3.57
QED0.54
SAscore6.69
Similarity0.28
C[C@H]1c2cc(F)c(F)cc2CCC[C@]1(O)COc1nc(F)c(C#N)c(N2CCS(=O)(=O)CC2)n1
C22H23F3N4O4S
MolWeight496.51
TPSA116.41
logP2.25
QED0.51
SAscore4.25
Similarity0.28
C[C@H](O)C1=CC(C2CCCN(c3cnc(N4CC(C)(F)C4)nc3OCc3c(F)cc(O)c(F)c3N)CC2)=N1
C26H31F3N6O3
MolWeight532.57
TPSA120.33
logP3.5
QED0.46
SAscore4.46
Similarity0.26
C#Cc1c(C)ccc2cc(NC[C@@H]3CCNC3=O)cc(CNC34CCc5nc(N6CCCNC6)cc(c53)C[C@H]4CCC)c12
C36H44N6O
MolWeight576.79
TPSA81.32
logP4.73
QED0.28
SAscore4.91
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
???
Volume511
???
Density1.175
???
pKa5.865
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot5
???
nRing8
???
MaxRing10
???
nHet11
???
fChar0
???
nRig41
???
Flexibility0.122
???
Stereo Centers4
???
TPSA86.64
???
logS-4.328
???
logP4.706
???
Medicinal Chemistry
QED0.319
???
SAscore5.794
???
SCscore4.952
???
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 Permeability0.797
???
MDCK Permeability-8.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA++
???
F20%--
???
F30%---
???
Distribution
PPB98.245%
???
VD3.48
???
BBB Penetration---
???
Fu31.262%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL3.287
???
T1/20.843
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.794
???
IGC501.673
???
LC50FM5.809
???
LC50DM5.826
???
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-
???