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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
Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3)c(=NNC34Cc5c(F)cccc5C(C3)C4)nc2O)cc1
C29H27FN4O3S
MolWeight530.63
TPSA96.58
logP4.53
QED0.37
SAscore4.03
Similarity0.38
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
C=Cc1cccc(-c2cn(S(=O)(=O)c3ccc(F)cc3)cncc(N3CC(C(=O)OC)C3)c(C3CC3)c2O)c1
C29H28FN3O5S
MolWeight549.62
TPSA101.73
logP4.89
QED0.42
SAscore3.58
Similarity0.36
N#Cc1cccc([C@@H]2C(=O)N(C(=O)c3cc(F)cc(F)c3)C(O)=C2S(=O)(=O)c2ccc(N)cc2)c1F
C24H14F3N3O5S
MolWeight513.45
TPSA141.56
logP3.52
QED0.4
SAscore3.53
Similarity0.35
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
O=c1cc(C2=CC=C(C=Nc3cn(S(=O)(=O)c4ccc(F)cc4)c(C4CCc5ccccc5C4)n3)C2)cn[nH]1
C29H24FN5O3S
MolWeight541.61
TPSA110.07
logP4.73
QED0.35
SAscore3.97
Similarity0.31
C#Cc1ccccc1-c1cccc(-c2nc(C)cs2)c1Cc1cccc(C2CCN([C@@H]3CCC3N)CC2O)c1
C34H35N3OS
MolWeight533.74
TPSA62.38
logP6.0
QED0.3
SAscore4.11
Similarity0.31
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
C#Cc1cccc(-c2cnco2)c1C1=CN=C(Nc2ccc(C)c3c2CCCC3)C(O)=CN(S(=O)(=O)O)C1
C28H26N4O5S
MolWeight530.61
TPSA128.26
logP4.88
QED0.32
SAscore3.81
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---
???