BackBack |Pangu Molecule Optimizer
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Optimized 10
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1-c1cscn1
C16H17N5O2S
MolWeight343.11
TPSA109.17
logP2.15
QED0.73
SAscore2.71
Similarity0.66
COc1cc(Cc2cnc(N)n(C)c2=O)cc(OC)c1Br
C14H16BrN3O3
MolWeight353.04
TPSA79.37
logP2.13
QED0.9
SAscore2.58
Similarity0.65
COc1cc(-c2cc(Cc3cnc(N)nc3N)cc(OC)c2Br)c(OC)cn1
C19H20BrN5O3
MolWeight445.07
TPSA118.4
logP2.68
QED0.59
SAscore2.79
Similarity0.64
COc1cc(Cc2cnc(N)nc2N)cc(OC)n1
C12H15N5O2
MolWeight261.12
TPSA109.17
logP1.36
QED0.83
SAscore2.55
Similarity0.64
COc1cc(Cc2cnc(Nc3c(C)ncnc3N)nc2N)cc(OC)c1Br
C18H20BrN7O2
MolWeight445.09
TPSA134.09
logP2.5
QED0.52
SAscore2.82
Similarity0.62
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O[C@H]1CCSC1=O
C17H20N4O4S
MolWeight376.12
TPSA122.58
logP1.85
QED0.77
SAscore3.34
Similarity0.62
COc1cc(CC2=c3nc(N)nc(N)c3=C2N)cc(OC)c1Br
C15H16BrN5O2
MolWeight377.05
TPSA122.3
logP0.29
QED0.68
SAscore3.15
Similarity0.62
COc1cc(Cc2cnc(Cc3cncnn3)nc2N)cc(OC)c1Br
C17H17BrN6O2
MolWeight416.06
TPSA108.93
logP1.84
QED0.65
SAscore2.92
Similarity0.61
COc1cc(Cc2cnc(N)c(N)c2N)cc(OC)c1I
C14H17IN4O2
MolWeight400.04
TPSA109.41
logP2.1
QED0.68
SAscore2.83
Similarity0.58
COc1cc(Cc2cnc(-c3cnc(N)nc3OC)nc2N)cc(OC)c1S(=O)(=O)[O-]
C18H19N6O6S-
MolWeight447.11
TPSA188.49
logP0.85
QED0.48
SAscore3.13
Similarity0.52
Total 288723 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)339.19
???
Molecular Refractivity (MR)80.909
???
Volume258
???
Density1.315
???
pKa6.129
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot4
???
nRing2
???
MaxRing6
???
nHet7
???
fChar0
???
nRig12
???
Flexibility0.333
???
Stereo Centers0
???
TPSA96.28
???
logS-3.985
???
logP2.011
???
Medicinal Chemistry
QED0.885
???
SAscore2.392
???
SCscore3.222
???
Fsp30.231
???
NPscore-0.129
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.046
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.800%
???
VD1.71
???
BBB Penetration+
???
Fu29.346%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+
???
Excretion
CL0.652
???
T1/20.235
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.839
???
IGC500.59
???
LC50FM3.72
???
LC50DM8.038
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???