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Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1
Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1
Optimized 10
Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(F)c1C)C1N=NN1)CCCN2C[C@H]1CCCN1
C27H34F4N6
MolWeight518.28
TPSA55.26
logP4.97
QED0.47
SAscore4.46
Similarity0.45
Cc1cc(C)c2c(c1)[C@@H](N(C[C@H]1CC[C@H](C(=O)O)CC1)c1nnn(C)c1O)CCC2(F)F
C23H30F2N4O3
MolWeight448.23
TPSA91.48
logP3.98
QED0.7
SAscore3.94
Similarity0.41
Cc1cc(C)c2c(c1)[C@@H](N(Cc1cccc(C(F)(F)F)c1)C(=O)O)CCCN2c1nn[nH]n1
C22H23F3N6O2
MolWeight460.18
TPSA98.24
logP4.41
QED0.57
SAscore3.45
Similarity0.41
Cc1cc(C)c2c(c1)[C@@H](N(Cc1ccc(C(=O)O)cc1)c1nnnn1C)CCN2C1CC1
C24H28N6O2
MolWeight432.23
TPSA87.38
logP3.07
QED0.64
SAscore3.37
Similarity0.38
Cc1cc2cc(c1)[C@@H](N(C[C@H]1CC[C@H](C(=O)O)CC1)c1nn[nH]c1C)CCC2
C22H30N4O2
MolWeight382.24
TPSA82.11
logP3.69
QED0.81
SAscore4.46
Similarity0.37
Cc1cc(C)c2c(c1)[C@@H](N(Cc1ccc(C(=O)O)cc1)c1nn[nH]c1N)CCCN2C
C23H28N6O2
MolWeight420.23
TPSA111.37
logP2.73
QED0.58
SAscore3.49
Similarity0.36
Cc1cc(C)c2c(c1)N(Cc1cc(C(=O)O)cc(C(F)(F)F)c1)CCN2CN
C20H22F3N3O2
MolWeight393.17
TPSA69.8
logP4.12
QED0.83
SAscore2.79
Similarity0.36
CCN1CC[C@H](N(Cc2cc(C(=O)O)ccn2)c2nn[nH]n2)c2cc(C)cc(C)c21
C21H25N7O2
MolWeight407.21
TPSA111.13
logP2.59
QED0.64
SAscore3.62
Similarity0.36
Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(F)c(F)cc1F)c1nnn(C)c1C)CCN2C(=O)O
C23H24F3N5O2
MolWeight459.19
TPSA74.49
logP4.46
QED0.57
SAscore3.74
Similarity0.35
Cc1cc(C)c2c(c1)[C@@H](N1C=NN=NNc3ccc(C(F)(F)F)cc3C1)CCCN2C(=O)O
C22H23F3N6O2
MolWeight460.18
TPSA92.89
logP5.16
QED0.56
SAscore4.43
Similarity0.35
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)638.66
???
Molecular Refractivity (MR)154.615
???
Volume539
???
Density1.185
???
pKa5.56
???
Check Acidacid
???
nHA7
???
nHD1
???
nRot7
???
nRing5
???
MaxRing11
???
nHet14
???
fChar0
???
nRig30
???
Flexibility0.233
???
Stereo Centers1
???
TPSA87.38
???
logS-6.657
???
logP7.104
???
Medicinal Chemistry
QED0.276
???
SAscore3.792
???
SCscore4.999
???
Fsp30.548
???
NPscore-0.988
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.71
???
MDCK Permeability-1.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.532
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL2.014
???
T1/20.875
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.966
???
IGC502.206
???
LC50FM6.132
???
LC50DM5.688
???
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 Rule0 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---
???