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C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
Optimized 10
C=C1C(COc2cc3cccc(-c4cc(N5CC6CCC(C5)N6)nc(O)c4C4CNC4)c3cn2)CCCC1(C)C
C33H41N5O2
MolWeight539.72
TPSA82.54
logP5.39
QED0.36
SAscore5.27
Similarity0.36
C#Cc1cc2cnccc3cc(N4CC5CCC(C4)N5)cc(N4CC5CC(=O)N(CC)C(C5)C4)c3c-2c(F)ccc1F
C34H35F2N5O
MolWeight567.68
TPSA51.71
logP5.11
QED0.45
SAscore5.64
Similarity0.36
Nc1c(F)ccc2cc(F)c(COc3nc(O)cc(N4CC5CC4CN(CC4CC(F)(C6CC6)C4)C5)n3)nc12
C28H31F3N6O2
MolWeight540.59
TPSA100.63
logP4.21
QED0.43
SAscore5.1
Similarity0.33
CCc1c(F)ccc2cc(F)cc(-c3ncc4c(N5CC6CCN(C5)CC6(C)C)nccc4c3NC[C@@H]3C[C@H]3N)c12
C33H38F2N6
MolWeight556.71
TPSA70.31
logP6.17
QED0.3
SAscore5.42
Similarity0.31
Nc1cc2c(-c3ncc4c(O)nc(-c5cccc(N6CCCC7(CCN8CCCC8C7)C6)n5)c-4o3)cccc2c(F)c1F
C33H32F2N6O2
MolWeight582.66
TPSA104.54
logP6.47
QED0.23
SAscore4.63
Similarity0.29
C=CCOc1cccc(F)c1C(=O)N1CC2CCC1CN(c1nccc3cc(C4CCC4)nc(F)c13)CC2
C30H32F2N4O2
MolWeight518.61
TPSA58.56
logP5.87
QED0.3
SAscore4.53
Similarity0.29
C#Cc1cc(O)ccnc(-c2nc3cc(F)ncc3[nH]2)ccc1OC1CCCc2ncc(C34CCCC(C3)C4)cc21
C33H30FN5O2
MolWeight547.63
TPSA96.81
logP6.65
QED0.22
SAscore5.21
Similarity0.27
C#Cc1cc(F)cc2cc(O)cc(OC3=CC=C4C=NC(C5CCCN(Cc6cc(=O)n7c(n6)CCCNC7)C5)=CC43)c12
C34H32FN5O3
MolWeight577.66
TPSA91.98
logP4.42
QED0.44
SAscore4.78
Similarity0.27
N#Cc1cc(O)cc(N2CC(N3C4CCC3CC4)=NC(c3ccc4cnc(Br)c(F)c4c3)=N2)n1
C24H19BrFN7O
MolWeight520.37
TPSA101.0
logP4.32
QED0.51
SAscore4.47
Similarity0.26
C#CCCN(C)CC1CCCCN(c2nc3cc(OCC4CCCN4CC)nnc3c3ccccc23)CC1O
C31H42N6O2
MolWeight530.72
TPSA77.85
logP3.96
QED0.33
SAscore4.09
Similarity0.25
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)600.65
???
Molecular Refractivity (MR)160.495
???
Volume511
???
Density1.175
???
pKa5.876
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot5
???
nRing8
???
MaxRing10
???
nHet11
???
fChar0
???
nRig41
???
Flexibility0.122
???
Stereo Centers4
???
TPSA86.64
???
logS-4.265
???
logP4.706
???
Medicinal Chemistry
QED0.319
???
SAscore5.794
???
SCscore4.99
???
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 Permeability0.825
???
MDCK Permeability-7.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%--
???
F30%---
???
Distribution
PPB100.000%
???
VD3.34
???
BBB Penetration---
???
Fu25.999%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL3.335
???
T1/20.568
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.703
???
IGC501.787
???
LC50FM5.889
???
LC50DM5.945
???
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--
???