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CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
Optimized 10
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n(C)c1ccccc1n2C
C17H21N5O3
MolWeight343.16
TPSA86.98
logP0.65
QED0.73
SAscore3.33
Similarity0.64
Cc1cc(-n2c(=O)n(C)c(=O)c3c2ncn3CC(C)O)n(C)c1
C15H19N5O3
MolWeight317.15
TPSA86.98
logP0.15
QED0.73
SAscore3.5
Similarity0.62
CC1=CNC1Cn1c(=O)n(C)c(=O)c2c1ncn2CC(C)O
C14H19N5O3
MolWeight305.15
TPSA94.08
logP-0.38
QED0.77
SAscore3.96
Similarity0.62
Cc1sc(C)c(-n2c(=O)n(C)c(=O)c3c2ncn3CC(C)O)c1C
C16H20N4O3S
MolWeight348.13
TPSA82.05
logP1.26
QED0.77
SAscore3.41
Similarity0.58
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2CCC1(C)C=NC=CC1
C17H23N5O3
MolWeight345.18
TPSA94.41
logP0.93
QED0.86
SAscore4.17
Similarity0.54
Cc1cnc(N(C)CCn2c(=O)n(C)c(=O)c3c2ncn3CC(C)O)s1
C16H22N6O3S
MolWeight378.15
TPSA98.18
logP0.23
QED0.66
SAscore3.4
Similarity0.53
Cc1cc(C(C)(C)O)cnc1-n1c(=O)n(C)c(=O)c2c1ncn2CC(C)O
C18H23N5O4
MolWeight373.18
TPSA115.17
logP0.63
QED0.67
SAscore3.38
Similarity0.52
Cc1ccc(-n2c(=O)n(C)c(=O)c3c2ncn3CC(C)O)c(CCO)c1C
C19H24N4O4
MolWeight372.18
TPSA102.28
logP0.73
QED0.68
SAscore3.27
Similarity0.51
Cc1ccc(C(O)CCn2c(=O)n(C)c(=O)c3c2ncn3CC(C)O)cc1
C19H24N4O4
MolWeight372.18
TPSA102.28
logP0.84
QED0.66
SAscore3.24
Similarity0.51
Cc1c(C(C)(C)C)c2ncn(CC(C)O)c2c(=O)n1C
C15H23N3O2
MolWeight277.18
TPSA60.05
logP1.32
QED0.91
SAscore3.35
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)238.25
???
Molecular Refractivity (MR)61.896
???
Volume208
???
Density1.145
???
pKa7.011
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot2
???
nRing2
???
MaxRing9
???
nHet7
???
fChar0
???
nRig12
???
Flexibility0.167
???
Stereo Centers1
???
TPSA82.05
???
logS0.181
???
logP-1.185
???
Medicinal Chemistry
QED0.713
???
SAscore2.902
???
SCscore3.53
???
Fsp30.5
???
NPscore-0.981
???
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 Permeability0.34
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB13.193%
???
VD0.472
???
BBB Penetration+++
???
Fu65.160%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.076
???
T1/20.28
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.982
???
IGC50-1.698
???
LC50FM2.735
???
LC50DM8.947
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???