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C=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(F)cccc5Cl)c(F)cc34)N(C)C(=O)C2C1
C=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(F)cccc5Cl)c(F)cc34)N(C)C(=O)C2C1
Optimized 10
CCC(=O)N1CCN(C)[C@H](n2c(-c3nc(F)c4ccoc4n3)nc(-c3ccc(F)cc3Cl)c(C)c2=O)C1
C25H23ClF2N6O3
MolWeight528.95
TPSA97.36
logP4.04
QED0.37
SAscore3.88
Similarity0.33
CSC(=O)N1CN(C=C2Cc3ccncc3C(c3c(F)cccc3F)=N2)C(Cl)C(=O)N(C(C)C)C1=O
C24H22ClF2N5O3S
MolWeight533.99
TPSA86.18
logP4.58
QED0.42
SAscore4.37
Similarity0.33
C=CC(=O)N1CCN2C(=CC=C(c3nc(-c4c(OC)ccc(F)c4F)c(C)cc3F)N2CC)C1=O
C25H23F3N4O3
MolWeight484.48
TPSA65.98
logP3.81
QED0.6
SAscore3.68
Similarity0.32
CC(=O)N1CCN2C(=O)C=C(c3nc(C)c(F)c(-n4cc(F)c5cnc(-c6ccccc6)nc54)n3)N(C)C2C1
C27H24F2N8O2
MolWeight530.54
TPSA100.35
logP2.77
QED0.4
SAscore3.94
Similarity0.32
C=CN1CCCC2C(=O)N(C)[C@@H](c3cc(C)c4c(-c5cnc6cc(C)ccn56)c(F)ccc4c3OC)C(=O)N2CCC1
C33H36FN5O3
MolWeight569.68
TPSA70.39
logP5.26
QED0.34
SAscore4.61
Similarity0.31
CC(=O)C1=NC2=C(C(=O)N(C)[C@]2(c2ccc3ncccc3c2)c2c(F)cccc2Cl)[C@H](C)C(=O)N1C
C27H22ClFN4O3
MolWeight504.95
TPSA82.94
logP4.09
QED0.54
SAscore4.14
Similarity0.31
CC[C@H](C)N=C1N=C2CC(=O)C(c3c(F)cccc3Cl)N(C(=O)c3[nH]nc(C(C)C)c3F)CC2=NN(C)C(=O)N1
C26H29ClF2N8O3
MolWeight575.02
TPSA135.48
logP4.23
QED0.55
SAscore4.79
Similarity0.3
CCc1cc(C)c2c(=O)n(C(C)C)cc(-c3cn(C)cc(C(=O)c4c(F)cccc4F)nc(C(=O)O)nc3C)c2n1
C30H29F2N5O4
MolWeight561.59
TPSA119.97
logP5.28
QED0.32
SAscore3.82
Similarity0.3
Cc1ccnc(C)c1C(=O)N1CCNC(=O)CC2=C(c3cccc1c3)N(c1cc(C)n(C)c(=O)n1)CC2(C)C
C30H34N6O3
MolWeight526.64
TPSA100.43
logP3.52
QED0.55
SAscore4.66
Similarity0.29
CCC(=O)N1C=CC2CN(C)c3c(c4cccnc4n(CC4=C(c5ncccc5CC)C=N4)c3=O)N2CC1
C29H31N7O2
MolWeight509.61
TPSA86.93
logP3.24
QED0.53
SAscore4.3
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)619.07
???
Molecular Refractivity (MR)165.644
???
Volume517
???
Density1.197
???
pKa5.186
???
Check Acidbase
???
nHA7
???
nHD0
???
nRot4
???
nRing6
???
MaxRing18
???
nHet12
???
fChar0
???
nRig37
???
Flexibility0.108
???
Stereo Centers1
???
TPSA91.64
???
logS-4.736
???
logP4.991
???
Medicinal Chemistry
QED0.299
???
SAscore4.016
???
SCscore5.0
???
Fsp30.281
???
NPscore-0.765
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.523
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.652
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.916
???
T1/20.943
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.7
???
IGC501.991
???
LC50FM5.96
???
LC50DM5.5
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???