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CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
Optimized 10
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C3=CC=C3)c(F)c2)ccn1
C25H25FN6O3
MolWeight476.2
TPSA110.17
logP4.06
QED0.47
SAscore2.86
Similarity0.72
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccnn3C(C)(C)C)c(F)c2)ncn1
C20H22FN7O3
MolWeight427.18
TPSA123.06
logP3.31
QED0.57
SAscore2.79
Similarity0.52
C=CC=Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2cnc(N)c(C(=O)NC)c2)cc1F
C25H28FN7O3
MolWeight493.22
TPSA136.19
logP4.19
QED0.35
SAscore3.21
Similarity0.5
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccnc3)c(F)c2C)ccn1
C20H18FN5O3
MolWeight395.14
TPSA105.24
logP3.05
QED0.61
SAscore2.45
Similarity0.47
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(F)cn3)cc2)ccn1
C19H16FN5O3
MolWeight381.12
TPSA105.24
logP2.91
QED0.63
SAscore2.21
Similarity0.46
CNC(=O)c1cc(Oc2ccc(NC(=O)N[C@@H]3CCCN(C(C)(C)C)C34CNC4)c(F)c2)ccn1
C25H33FN6O3
MolWeight484.26
TPSA107.62
logP3.1
QED0.52
SAscore3.96
Similarity0.46
CNC(=O)c1cc(NC(=O)Nc2ccc(C(C)(C)C)nc2-c2ccnn2C)ccn1
C21H25N7O2
MolWeight407.21
TPSA113.83
logP3.12
QED0.61
SAscore2.73
Similarity0.44
CNC(=O)c1cc(Oc2ccc(NC(=O)NC(C)(C)C)nc2)ccn1
C17H21N5O3
MolWeight343.16
TPSA105.24
logP2.26
QED0.79
SAscore2.38
Similarity0.43
CNC(=O)c1cc(OC(=O)Nc2ccc(C(C)(C)C)nc2F)ccn1
C17H19FN4O3
MolWeight346.14
TPSA93.21
logP2.42
QED0.83
SAscore2.67
Similarity0.43
CNC(=O)c1cc(OC=C2C=C(C)C(NC(=O)Nc3cccnc3F)=C2)ccn1
C20H18FN5O3
MolWeight395.14
TPSA105.24
logP2.03
QED0.53
SAscore3.24
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)553.6
???
Molecular Refractivity (MR)154.308
???
Volume487
???
Density1.137
???
pKa4.359
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot6
???
nRing5
???
MaxRing10
???
nHet11
???
fChar0
???
nRig30
???
Flexibility0.2
???
Stereo Centers0
???
TPSA123.06
???
logS-5.524
???
logP6.048
???
Medicinal Chemistry
QED0.235
???
SAscore2.761
???
SCscore4.729
???
Fsp30.167
???
NPscore-1.849
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.345
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.580%
???
VD0.578
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.372
???
T1/20.968
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.652
???
IGC502.377
???
LC50FM6.199
???
LC50DM5.91
???
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 Rule1 alert(s)
???
NonBiodegradable Rule5 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???