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C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
Optimized 10
C[C@H](COCCNC(=O)c1nc2ccccc2n1C1CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
C21H23F3N6O3
MolWeight464.45
TPSA113.93
logP2.72
QED0.42
SAscore3.49
Similarity0.43
C[C@H](COCC(=O)N1CCN(c2cnc(C(F)(F)F)c(CF)c2)CC1)N1Cc2ccc(F)nc2C1
C23H26F5N5O2
MolWeight499.48
TPSA61.8
logP3.17
QED0.43
SAscore3.71
Similarity0.36
CCn1c(N2CCCN(C(=O)C[C@H](C)c3nc4c([nH]3)CC4)CC2)nc2cc(C(F)(F)F)cnc2c1=O
C24H28F3N7O2
MolWeight503.53
TPSA100.01
logP2.88
QED0.57
SAscore3.62
Similarity0.33
CC(C)[C@@H](COCCC(=O)N1CCC(c2nc(N)c(C(F)(F)F)cc2F)C1)Nc1cnn(C)c1
C22H30F4N6O2
MolWeight486.51
TPSA98.3
logP3.42
QED0.42
SAscore3.87
Similarity0.33
Cc1cnc(COCCC(=O)N2CC[C@@H](C(O)(c3ccccc3)C(F)(F)F)C2)nc1N1CC1
C23H27F3N4O3
MolWeight464.49
TPSA78.56
logP2.81
QED0.48
SAscore3.65
Similarity0.33
COC(=O)c1c(OCCC(=O)N2CCN(Cc3n[nH]c(C(F)(F)F)n3)CC2)nc(N)c2ccccc12
C22H24F3N7O4
MolWeight507.47
TPSA139.56
logP1.85
QED0.46
SAscore2.98
Similarity0.32
O=C(CCOCC(=O)N1Cc2cc(F)nnc2C1)N1CCN(c2n[nH]c3cc(F)c(F)cc23)CC1
C22H22F3N7O3
MolWeight489.46
TPSA107.55
logP1.37
QED0.52
SAscore3.17
Similarity0.32
Cc1c(C(=O)N[C@@H](C)COCCC(=O)NC2CCN(c3ccc(F)c(Cl)c3)CC2)cn[nH]c1=O
C23H29ClFN5O4
MolWeight493.97
TPSA116.42
logP2.18
QED0.46
SAscore3.17
Similarity0.31
C[C@H](COCCC(=O)Nc1nnc(C(F)(F)F)c2ncccc12)N1CCN(c2ccncc2)C1
C22H24F3N7O2
MolWeight475.48
TPSA96.37
logP2.95
QED0.5
SAscore3.56
Similarity0.31
Cc1cnc([C@@H]2CN(C)CCN2C(=O)COC[C@H](C)NCc2nc(=O)[nH]cc2C(C)(C)C)nc1
C24H37N7O3
MolWeight471.61
TPSA116.34
logP1.18
QED0.59
SAscore4.06
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)523.44
???
Molecular Refractivity (MR)114.207
???
Volume412
???
Density1.27
???
pKa5.045
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot8
???
nRing3
???
MaxRing6
???
nHet16
???
fChar0
???
nRig20
???
Flexibility0.4
???
Stereo Centers1
???
TPSA116.34
???
logS-3.792
???
logP2.153
???
Medicinal Chemistry
QED0.4
???
SAscore3.538
???
SCscore4.999
???
Fsp30.55
???
NPscore-1.595
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.335
???
MDCK Permeability-3.7e-05
???
Pgp-inhibitor--
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.508%
???
VD1.004
???
BBB Penetration---
???
Fu24.842%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.231
???
T1/20.662
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.222
???
IGC502.17
???
LC50FM5.488
???
LC50DM6.163
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???