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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)ccc(-c2nccc(C3CCCn4nc(OC[C@H]5[CH]CC[C@]6(C[C@H](F)CN6C)C5)cc4C3)n2)c1F
C31H33F3N5O
MolWeight548.63
TPSA56.07
logP5.51
QED0.39
SAscore5.65
Similarity0.36
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
C#Cc1c(F)ccc2c(F)cc(-c3cc(OCC4CCN5CC(F)(C4)[C@H](O)C5O)c4ncc(C#N)cc4n3)cc12
C30H23F3N4O3
MolWeight544.53
TPSA102.5
logP4.07
QED0.37
SAscore5.47
Similarity0.31
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(F)ccc(F)c1C(=O)[C](F)CCNc1cc(F)cc2cc(N3CC[C@@H]4C[C@H](O)CN4C3)ncc12
C28H25F4N4O2
MolWeight525.53
TPSA68.7
logP4.42
QED0.27
SAscore4.28
Similarity0.29
C#C[C@@]12CCCCN1C[C@H](F)CN(Cc1nc(NCC3(O)C=C(C)C3)c3c(Cl)cc(F)c(F)c3n1)C2
C26H29ClF3N5O
MolWeight520.0
TPSA64.52
logP4.07
QED0.35
SAscore4.83
Similarity0.29
C#Cc1c(F)ccc(F)c1COc1nccc(N2C[C@@H](F)C[C@@H]2CN2CCn3c(cnc3C)C2)c1F
C26H25F4N5O
MolWeight499.51
TPSA46.42
logP4.0
QED0.38
SAscore4.33
Similarity0.29
Nc1c(F)c(O)cc(Oc2nc(F)c3cc2-3)c1C#Cc1nc(O)cc(N2CCCC23CN(C2CC2)C3)n1
C26H22F2N6O3
MolWeight504.5
TPSA120.86
logP3.13
QED0.22
SAscore4.38
Similarity0.28
C#Cc1cc(-c2cccc(CN3Cc4cc3cnc4N3C[C@@H]4CC5CCN(C4)[C@H]5C3)n2)c2c(C#N)cccc2n1
C33H29N7
MolWeight523.64
TPSA72.18
logP4.59
QED0.36
SAscore5.8
Similarity0.28
C#Cc1ccccnc(-c2nccc3cc(OCCN4CCCC4C4NCCS4)ccc23)nc(O)c1F
C28H28FN5O2S
MolWeight517.63
TPSA83.4
logP4.15
QED0.47
SAscore4.49
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-
???