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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
Optimized 10
C=C[C@@H]1C[C@]1(NC(=O)c1cc(NC(=O)OC2CCCC2)nc(C(C)C)n1)C(=O)O
C20H26N4O5
MolWeight402.19
TPSA130.51
logP3.38
QED0.6
SAscore3.68
Similarity0.37
CN[C@@H]1C[C@H]1NC(=O)c1cc(-c2csc(NC(=O)C(C)C)n2)nc2c(C)cccc12
C22H25N5O2S
MolWeight423.17
TPSA96.01
logP3.09
QED0.57
SAscore3.33
Similarity0.32
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)C(C)(C)C)CN1C(C)=O)C(=O)O
C18H27N3O5
MolWeight365.2
TPSA115.81
logP0.57
QED0.61
SAscore3.94
Similarity0.32
C=C[C@@H]1C[C@]1(NC(=O)c1cc(OC(=O)NC2CCCC2)nc(C(C)C)c1)C(=O)O
C21H27N3O5
MolWeight401.2
TPSA117.62
logP3.52
QED0.6
SAscore3.61
Similarity0.31
C=C[C@@H]1C[C@]1(NC(=O)[C@@H](Oc1csc(N2CCC2=O)n1)c1ccc(C)c(OC)c1OC)C(=O)O
C23H25N3O7S
MolWeight487.14
TPSA127.29
logP2.75
QED0.39
SAscore4.24
Similarity0.29
C=C[C@@H]1C[C@]1(NC(=O)c1cc(Br)nc(NC(=O)C(C)C)c1)C(=O)O
C16H18BrN3O4
MolWeight395.05
TPSA108.39
logP2.31
QED0.5
SAscore3.54
Similarity0.29
C=C[C@@H]1C[C@]1(NC(=O)c1cc(Oc2csc(C(=O)N(C)C)n2)ncc1C(C)C)C(=O)O
C21H24N4O5S
MolWeight444.15
TPSA121.72
logP3.06
QED0.6
SAscore4.11
Similarity0.28
C=C[C@@H]1C[C@]1(NC(=O)c1cc(NC(=O)C2CC2)nc(C)n1)C(=O)O
C16H18N4O4
MolWeight330.13
TPSA121.28
logP1.03
QED0.67
SAscore3.45
Similarity0.27
C=C[C@@H]1C[C]1NC(=O)c1cc(NC(=O)OC2CCCC2)nc(C)c1Br
C18H21BrN3O3
MolWeight406.08
TPSA80.32
logP4.36
QED0.72
SAscore3.66
Similarity0.26
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)C(C)C)C12CCC2)C(=O)OC
C19H28N2O4
MolWeight348.2
TPSA84.5
logP1.6
QED0.56
SAscore4.69
Similarity0.26
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)869.84
???
Molecular Refractivity (MR)217.034
???
Volume729
???
Density1.193
???
pKa6.188
???
Check Acidacid
???
nHA11
???
nHD4
???
nRot13
???
nRing6
???
MaxRing10
???
nHet17
???
fChar0
???
nRig35
???
Flexibility0.371
???
Stereo Centers5
???
TPSA198.38
???
logS-4.178
???
logP6.301
???
Medicinal Chemistry
QED0.141
???
SAscore4.805
???
SCscore4.309
???
Fsp30.525
???
NPscore-0.098
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.342
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA++
???
F20%+
???
F30%+
???
Distribution
PPB93.215%
???
VD0.659
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate-
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+
???
Excretion
CL2.85
???
T1/20.01
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.403
???
IGC502.006
???
LC50FM6.019
???
LC50DM3.832
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule8 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???