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Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
Optimized 10
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2c2c(C)cccc12
C21H22N4O6
MolWeight426.15
TPSA161.56
logP-0.62
QED0.21
SAscore3.95
Similarity0.7
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)C3=CC=C3)c2cc1C
C19H18N4O4
MolWeight366.13
TPSA121.1
logP-0.19
QED0.58
SAscore3.88
Similarity0.69
CC1=c2c(nc3c(=O)[nH]c(=O)nc-3n2C[C@H](O)[C@H](O)[C@H](O)CO)=C1
C14H16N4O6
MolWeight336.11
TPSA161.56
logP-2.5
QED0.36
SAscore4.52
Similarity0.66
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](C)C3CCC3)c2cc1C
C20H24N4O3
MolWeight368.18
TPSA100.87
logP1.31
QED0.69
SAscore3.62
Similarity0.65
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([C@H](O)[C@H](O)C(C)CCO)N3CCOC3)c2cc1C
C23H31N5O6
MolWeight473.23
TPSA153.8
logP0.51
QED0.32
SAscore4.44
Similarity0.61
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)C3=CC=C(C(F)(F)F)C3)c2cc1C
C21H19F3N4O4
MolWeight448.14
TPSA121.1
logP1.52
QED0.52
SAscore4.18
Similarity0.6
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)c3ccc(O)cc3)c2cc1C
C20H18N4O4
MolWeight378.13
TPSA121.1
logP0.58
QED0.47
SAscore3.07
Similarity0.59
Cc1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)c1ccc(C)s1
C19H18N4O4S
MolWeight398.1
TPSA121.1
logP0.63
QED0.45
SAscore3.64
Similarity0.53
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)c3cnn(C)c3)c2cc1[C@H](C)[C@@H](C)O
C21H24N6O4
MolWeight424.19
TPSA138.92
logP0.03
QED0.4
SAscore4.03
Similarity0.52
Cc1cc2nc3c(=O)[nH]c(=O)cc-3n(C[C@H](O)[C@H](O)C3=CC=C3)c2cc1C
C20H19N3O4
MolWeight365.14
TPSA108.21
logP0.47
QED0.6
SAscore3.92
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)376.37
???
Molecular Refractivity (MR)95.621
???
Volume318
???
Density1.184
???
pKa6.986
???
Check Acidbase
???
nHA9
???
nHD5
???
nRot5
???
nRing3
???
MaxRing14
???
nHet10
???
fChar0
???
nRig18
???
Flexibility0.278
???
Stereo Centers3
???
TPSA161.56
???
logS-3.614
???
logP-1.724
???
Medicinal Chemistry
QED0.328
???
SAscore3.791
???
SCscore3.49
???
Fsp30.412
???
NPscore0.065
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.017
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB72.350%
???
VD0.454
???
BBB Penetration---
???
Fu39.646%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.319
???
T1/20.372
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.065
???
IGC501.668
???
LC50FM4.029
???
LC50DM6.733
???
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 Rule0 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---
???