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Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
Optimized 10
CC(=O)N1C(=O)N(C)C(c2cccc3c2C(=O)CCCCC3)=CC=C1NC(=O)c1ccc(Br)n1C
C26H27BrN4O4
MolWeight539.43
TPSA91.72
logP4.61
QED0.62
SAscore3.54
Similarity0.34
CC1=C(c2ccc(C(=O)Nc3cccc(-c4ccc(CN5CCN(C)[C@H](C6CCCCC6)C5=O)s4)c3)[nH]2)CN(C)C1
C33H41N5O2S
MolWeight571.79
TPSA71.68
logP5.94
QED0.37
SAscore3.73
Similarity0.33
CN=C(NC(=O)c1cc2c(s1)CCCC2)c1c(C)n(C)c2nc(CCN3CCOCC3=O)c(C)cc12
C27H33N5O3S
MolWeight507.66
TPSA88.82
logP3.34
QED0.42
SAscore3.41
Similarity0.33
Cc1ccn(C)c(=O)c1C(=O)Nc1ccc2c(c1)CN(Cc1ccc(Nc3cnn(C)c(=O)c3)cc1)C=N2
C28H27N7O3
MolWeight509.57
TPSA113.62
logP3.46
QED0.41
SAscore3.08
Similarity0.32
Cc1nnc(NC(=O)c2cc3c(o2)CCCC3)cc1-c1ccccc1C(=O)N1C=CC=C(N2C(=O)N(C)C2=O)C1
C29H26N6O5
MolWeight538.56
TPSA128.95
logP4.52
QED0.51
SAscore3.58
Similarity0.32
Cn1c(C(=O)C(C)(C)Nc2c(-c3ccccc3)ccc3c2CCCC3)ccc([S@](C)=O)c1=O
C27H30N2O3S
MolWeight462.62
TPSA68.17
logP4.74
QED0.54
SAscore3.53
Similarity0.31
CC1(C)C(=O)N(c2cccc(C(=O)NC3CCCC3)c2)C(=O)[C@H]1Nc1cc2c(s1)CCCCC2
C27H33N3O3S
MolWeight479.65
TPSA78.51
logP5.07
QED0.46
SAscore3.42
Similarity0.31
Cc1nc(C2=CCCCC2)ccc1Nc1cnn(C)c1-c1cn(C)c(=O)n(C2CS(=O)(=O)C2)c1=O
C24H28N6O4S
MolWeight496.59
TPSA120.88
logP2.32
QED0.57
SAscore3.42
Similarity0.3
CCCCNc1ccccc1-c1cccc(NC(=O)Nc2cnc3c(c2)N(C)CCN3C)n1
C25H31N7O
MolWeight445.57
TPSA85.42
logP4.89
QED0.45
SAscore2.69
Similarity0.3
CCOC(=O)CN1CCN(C)C(=O)[C@@H]1c1ccc(C(=O)N(C)[CH]c2cc(C(C)(C)C)c(=O)n(C)c2C)cc1
C29H39N4O5
MolWeight523.65
TPSA92.16
logP2.65
QED0.52
SAscore3.72
Similarity0.29
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)596.76
???
Molecular Refractivity (MR)171.298
???
Volume534
???
Density1.118
???
pKa5.366
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot6
???
nRing6
???
MaxRing9
???
nHet10
???
fChar0
???
nRig37
???
Flexibility0.162
???
Stereo Centers1
???
TPSA99.57
???
logS-4.965
???
logP5.137
???
Medicinal Chemistry
QED0.32
???
SAscore3.436
???
SCscore4.993
???
Fsp30.333
???
NPscore-1.383
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.59
???
MDCK Permeability-2.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate++
???
HIA+++
???
F20%-
???
F30%-
???
Distribution
PPB100.000%
???
VD0.353
???
BBB Penetration---
???
Fu13.398%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.938
???
T1/20.418
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.019
???
IGC502.021
???
LC50FM5.769
???
LC50DM5.706
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???