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C#Cc1cccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c23)c1O
C#Cc1cccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c23)c1O
Optimized 10
C#Cc1ccccc1-c1cn(-c2cc(F)cc(C)n2)c2ncc(N3CCCC(N4CCC(N)CC4)CC3)c(C(C)=O)c12
C34H37FN6O
MolWeight564.71
TPSA80.28
logP5.5
QED0.26
SAscore3.8
Similarity0.39
C#Cc1ccccc1C=CN1CCCc2cc(-c3cccc(F)c3)ccc2C1=NS(=O)(=O)N1CCC(N)C1
C30H29FN4O2S
MolWeight528.65
TPSA79.0
logP4.42
QED0.5
SAscore3.78
Similarity0.36
Cc1cccc(S(=O)(=O)n2cc(C(=O)N3CC3C)c3c2=NC=C(c2cccc(F)c2)C=C(CC(N)C2CC2)C=3)c1
C31H31FN4O3S
MolWeight558.68
TPSA97.53
logP3.53
QED0.45
SAscore4.39
Similarity0.33
C#Cc1cn(C2=C(S(=O)(=O)c3ccc(F)cc3Cl)C=CC=C(N3CCC(C)CC3)C=C2)c(=O)nc1O
C26H23ClFN3O4S
MolWeight528.01
TPSA92.5
logP4.11
QED0.47
SAscore3.72
Similarity0.32
CCOC(=O)C1(N2C=C(S(=O)(=O)c3ccc(C)cc3)C=C(c3ccc(F)cc3)N=C2N)CCC(N)CC1
C27H31FN4O4S
MolWeight526.63
TPSA128.08
logP3.62
QED0.55
SAscore3.34
Similarity0.32
Cc1cc(-c2ccc(C)c(C(N)=NS(=O)(=O)c3ccc(N4CCC(F)(F)CC4)cc3)c2O)cnc1C
C26H28F2N4O3S
MolWeight514.6
TPSA108.88
logP4.71
QED0.38
SAscore3.04
Similarity0.32
Cc1cnc(S(=O)(=O)n2cnc(C3CC3)cc(-c3ccc(C)c(F)c3)ncc2-c2ccc(F)cc2)cn1
C27H23F2N5O2S
MolWeight519.58
TPSA90.63
logP5.54
QED0.34
SAscore3.42
Similarity0.32
N#Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(O)cc2N2CCC(N)C2)c1Br
C24H23BrN4O3S
MolWeight527.44
TPSA110.66
logP3.96
QED0.5
SAscore3.22
Similarity0.3
C#CC1=C(NCC(F)(F)F)N(S(=O)(=O)c2ccc(F)cc2F)N=C(c2cccc(C)c2)N1C1CC1
C23H19F5N4O2S
MolWeight510.49
TPSA65.01
logP4.06
QED0.47
SAscore3.41
Similarity0.3
Cc1cccc(-c2cc(F)cc(CC(=O)Oc3c(O)nn(S(=O)(=O)C4CCCC4)c3C)c2)c1C(=N)N
C25H27FN4O5S
MolWeight514.58
TPSA148.36
logP3.56
QED0.25
SAscore3.25
Similarity0.29
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)598.68
???
Molecular Refractivity (MR)163.306
???
Volume511
???
Density1.172
???
pKa4.855
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot5
???
nRing6
???
MaxRing9
???
nHet10
???
fChar0
???
nRig37
???
Flexibility0.135
???
Stereo Centers0
???
TPSA101.45
???
logS-5.594
???
logP5.808
???
Medicinal Chemistry
QED0.248
???
SAscore3.231
???
SCscore4.518
???
Fsp30.182
???
NPscore-0.898
???
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 Permeability0.261
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.519
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate-
???
Excretion
CL1.796
???
T1/20.976
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.57
???
IGC502.383
???
LC50FM6.129
???
LC50DM5.735
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???