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C=C(C(=O)NCc1cc(-c2ccc(F)cc2)no1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
C=C(C(=O)NCc1cc(-c2ccc(F)cc2)no1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
Optimized 10
C[C@@H]1CC(O)=C2[C@H](CC[C@H]2C(=O)C(=O)NCc2cc(-c3ccc(F)cc3)no2)C1
C22H23FN2O4
MolWeight398.43
TPSA92.43
logP3.93
QED0.74
SAscore3.88
Similarity0.56
NC1=C(C(=O)NCc2cc(-c3ccc(F)cc3)no2)[C@@H]2CC(=O)C(F)(F)CC2=C1
C20H16F3N3O3
MolWeight403.36
TPSA98.22
logP2.86
QED0.82
SAscore3.71
Similarity0.45
C=C(C(=O)NCC[C@@H](C)c1cccc(F)c1)[C@@H]1CC(=O)C(C)=C2C[C@@H](C)C(=O)C[C@@H]21
C25H30FNO3
MolWeight411.52
TPSA63.24
logP4.51
QED0.7
SAscore4.26
Similarity0.41
C=C(NCC1Cc2ccc(C)cc2C(C)C1)C(=O)NCc1cc(-c2ccccc2)no1
C26H29N3O2
MolWeight415.54
TPSA67.16
logP4.74
QED0.55
SAscore3.54
Similarity0.41
CC1=NC(C(=O)N2CC[C@@H](c3cc(-c4ccc(F)cc4)no3)C2C)=CC(C)S1
C21H22FN3O2S
MolWeight399.49
TPSA58.7
logP4.62
QED0.76
SAscore4.22
Similarity0.39
C=C(CC(=O)Nc1cc(-c2ccc(F)cc2)no1)C(=O)N1CC[C@@H]2CC=CN=C2C1
C22H21FN4O3
MolWeight408.43
TPSA87.8
logP3.57
QED0.77
SAscore3.72
Similarity0.37
C=C(NC(=O)c1ccc(-c2ccc(F)cc2)nc1C)[C@]1(C)CC(=O)C[C@H](C(=O)O)C1
C23H23FN2O4
MolWeight410.45
TPSA96.36
logP3.9
QED0.78
SAscore3.62
Similarity0.36
C=C(C(=O)OCc1cc(-c2ccc(F)c(C)c2)no1)N1CC(=O)C(C)=C(CC)C1
C22H23FN2O4
MolWeight398.43
TPSA72.64
logP3.96
QED0.54
SAscore3.21
Similarity0.36
Cc1cccc(-c2ccc(F)cc2)c1C(=O)NCCC(=O)[C@@H]1CC[C@H](C)NC[C@@H]1C
C25H31FN2O2
MolWeight410.53
TPSA58.2
logP4.51
QED0.74
SAscore3.46
Similarity0.35
CCN(C(=O)Cc1cc(-c2ccc(OC)cc2)no1)[C@H]1CC[C@H](C)N(C2CCC2)C1
C24H33N3O3
MolWeight411.55
TPSA58.81
logP4.15
QED0.69
SAscore3.36
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)422.5
???
Molecular Refractivity (MR)115.203
???
Volume386
???
Density1.095
???
pKa6.818
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot5
???
nRing4
???
MaxRing10
???
nHet6
???
fChar0
???
nRig25
???
Flexibility0.2
???
Stereo Centers3
???
TPSA72.2
???
logS-5.445
???
logP4.995
???
Medicinal Chemistry
QED0.689
???
SAscore3.891
???
SCscore4.067
???
Fsp30.4
???
NPscore-0.022
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.275
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.943
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL1.032
???
T1/20.847
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.805
???
IGC501.95
???
LC50FM7.47
???
LC50DM8.552
???
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 Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???