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Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
Optimized 10
Nc1c(C(=O)c2cccc(OC[C@@H](O)CC3CC3)c2)cnn1-c1ccc(F)cc1
C22H22FN3O3
MolWeight395.16
TPSA90.37
logP3.73
QED0.57
SAscore2.82
Similarity0.82
Cn1c(-c2ccc(F)cc2)nc(C(=O)c2cccc(OC[C@@H](O)CO)c2)c1N
C20H20FN3O4
MolWeight385.14
TPSA110.6
logP2.04
QED0.53
SAscore2.9
Similarity0.66
Nc1c(C(=O)c2cccc(OC[C@@H](CO)C(=O)O)c2)cnn1Cc1ccc(F)cc1
C21H20FN3O5
MolWeight413.14
TPSA127.67
logP1.71
QED0.46
SAscore2.93
Similarity0.65
Nc1c(C(=O)c2cccc(OC[C@@H](O)C(O)CO)c2)cnn1-c1ccc2c(c1)OCO2
C21H21N3O7
MolWeight427.14
TPSA149.29
logP0.51
QED0.38
SAscore3.32
Similarity0.59
Nc1c(C(=O)c2cccc(OC[C@@H](O)C3COC3)c2)cnn1-c1ccc(F)c(F)c1
C21H19F2N3O4
MolWeight415.13
TPSA99.6
logP2.55
QED0.57
SAscore3.08
Similarity0.58
C=CC=Cn1ncc(C(=O)c2cccc(OCC(O)CO)c2)c1N
C17H19N3O4
MolWeight329.14
TPSA110.6
logP0.75
QED0.49
SAscore3.42
Similarity0.57
CN(Cc1cncc(C(=O)c2cccc(OC[C@@H](O)CO)c2)c1N)c1ccc(F)cc1F
C23H23F2N3O4
MolWeight443.17
TPSA108.91
logP2.68
QED0.44
SAscore3.14
Similarity0.56
Nc1c(C(=O)c2ccco2)cnn1-c1ccc(F)cc1
C14H10FN3O2
MolWeight271.08
TPSA74.05
logP1.8
QED0.74
SAscore2.18
Similarity0.55
Nc1c(C(=O)c2cccc(OC[C@@H](O)CC(=O)O)c2)cnn1-c1ccc(-c2nn[nH]n2)cc1F
C21H18FN7O5
MolWeight467.14
TPSA182.13
logP1.03
QED0.26
SAscore3.17
Similarity0.54
Nc1c(C(=O)c2cccc(OCCO)c2)cnn1C1CC1
C15H17N3O3
MolWeight287.13
TPSA90.37
logP1.47
QED0.78
SAscore2.33
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)371.37
???
Molecular Refractivity (MR)96.397
???
Volume320
???
Density1.161
???
pKa5.748
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot7
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig18
???
Flexibility0.389
???
Stereo Centers1
???
TPSA110.6
???
logS-4.355
???
logP1.557
???
Medicinal Chemistry
QED0.544
???
SAscore2.698
???
SCscore3.97
???
Fsp30.158
???
NPscore-1.322
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.658
???
MDCK Permeability-8.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB73.581%
???
VD1.159
???
BBB Penetration---
???
Fu36.204%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate-
???
Excretion
CL0.411
???
T1/20.766
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.791
???
IGC501.526
???
LC50FM4.593
???
LC50DM6.607
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???