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C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cc(C#N)cn1
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cc(C#N)cn1
Optimized 10
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cc(C#N)c(=O)cn1
C26H35N3O3
MolWeight437.27
TPSA95.98
logP2.95
QED0.78
SAscore4.78
Similarity0.84
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cc(C(N)=O)cn1
C25H37N3O3
MolWeight427.28
TPSA98.21
logP2.71
QED0.77
SAscore4.59
Similarity0.79
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CCN(C(=O)Cn1cc(C#N)cn1)CC2C(=O)CC(=O)O
C29H40N4O5
MolWeight524.3
TPSA136.52
logP2.46
QED0.56
SAscore4.9
Similarity0.71
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC=C2C(=O)Cn1cc(C#N)cn1
C25H33N3O2
MolWeight407.26
TPSA78.91
logP3.2
QED0.81
SAscore4.77
Similarity0.7
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CCN(C(=O)Cn1cc(C#N)cn1)C2=O
C25H34N4O3
MolWeight438.26
TPSA99.22
logP2.57
QED0.76
SAscore4.71
Similarity0.7
C[C]1CC[C@@H]2[C@H]3CC[C@@](C)(O)C[C@H]3CC[C@H]2C1C(=O)Cn1cc(C#N)cn1
C22H30N3O2
MolWeight368.23
TPSA78.91
logP2.29
QED0.89
SAscore4.84
Similarity0.68
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)c1ccc[nH]1
C24H35NO2
MolWeight369.27
TPSA53.09
logP4.47
QED0.7
SAscore4.56
Similarity0.62
CN1CC[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3C(=O)Cn3cc(C#N)cn3)[C@@H]2C1
C20H28N4O
MolWeight340.23
TPSA61.92
logP2.23
QED0.85
SAscore4.24
Similarity0.61
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3C1=CCN(C(=O)Cn1cc(C#N)cn1)C2
C25H34N4O2
MolWeight422.27
TPSA82.15
logP2.52
QED0.74
SAscore4.82
Similarity0.6
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CN1CCN(C(N)=O)CC1
C26H43N3O3
MolWeight445.33
TPSA86.87
logP2.73
QED0.7
SAscore4.46
Similarity0.59
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)409.27
???
Molecular Refractivity (MR)113.17
???
Volume435.56
???
Density0.94
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot3
???
nRing5
???
MaxRing17
???
nHet5
???
fChar0
???
nRig27
???
Flexibility0.11
???
Stereo Centers8
???
TPSA78.91
???
logS-3.79
???
logP3.272
???
Medicinal Chemistry
QED0.81
???
SAscore4.71
???
SCscore4.781
???
Fsp30.8
???
NPscore0.8
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.173
???
MDCK Permeability0.0
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.826%
???
VD1.243
???
BBB Penetration+++
???
Fu8.561%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL5.019
???
T1/20.284
???
Toxicity
hERG Blockers++
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.513
???
IGC500.541
???
LC50FM6.984
???
LC50DM6.406
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???