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Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)n1
Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)n1
Optimized 10
Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@@H](O)c3nnn(C)n3)cc2)n1
C22H21N9O2
MolWeight443.18
TPSA128.17
logP2.55
QED0.39
SAscore3.31
Similarity0.71
Cc1nc2ccccn2c1-c1cccc(Nc2ccc(OC[C@@H](O)CN(C)C3CC3)cc2)n1
C26H29N5O2
MolWeight443.23
TPSA74.92
logP4.08
QED0.4
SAscore3.04
Similarity0.67
CN(C)C[C@H](O)COc1ccc(Nc2nccc(-c3c4ccccc4nn3CCO)n2)cc1
C24H28N6O3
MolWeight448.22
TPSA108.56
logP2.61
QED0.34
SAscore3.09
Similarity0.67
Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@@H](O)CCO)nc2)n1
C21H22N6O3
MolWeight406.18
TPSA117.69
logP2.6
QED0.41
SAscore3.18
Similarity0.64
Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2)n1
C25H19N5O3
MolWeight437.15
TPSA101.64
logP5.18
QED0.37
SAscore2.36
Similarity0.59
Cc1nc2ccccn2c1-c1ccnc(NC[C@@H](O)c2ccc(NC#N)cc2)n1
C21H19N7O
MolWeight385.17
TPSA111.16
logP2.67
QED0.35
SAscore3.21
Similarity0.59
Cc1ncn(C)c1-c1ccnc(Nc2ccc(OC[C@@H](O)CO)cc2)n1
C18H21N5O3
MolWeight355.16
TPSA105.32
logP1.74
QED0.59
SAscore2.96
Similarity0.58
CCOc1ccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)n1C
C19H20N6O
MolWeight348.17
TPSA69.27
logP3.83
QED0.6
SAscore2.95
Similarity0.58
Cc1nc2ccccn2c1-c1ccnc(Nc2ccc3c(c2)[CH]CO3)n1
C20H16N5O
MolWeight342.14
TPSA64.34
logP3.71
QED0.61
SAscore2.9
Similarity0.57
Cc1nc2ccccn2c1-c1ccnc(NC2=CC=C(O)C=C(OC[C@@H](O)CN(C)CCCO)C2)n1
C26H32N6O4
MolWeight492.25
TPSA128.27
logP3.06
QED0.32
SAscore3.96
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)418.5
???
Molecular Refractivity (MR)120.736
???
Volume382
???
Density1.096
???
pKa4.607
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot8
???
nRing4
???
MaxRing9
???
nHet8
???
fChar0
???
nRig22
???
Flexibility0.364
???
Stereo Centers1
???
TPSA87.81
???
logS-4.5
???
logP3.145
???
Medicinal Chemistry
QED0.454
???
SAscore2.972
???
SCscore4.967
???
Fsp30.261
???
NPscore-1.751
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.354
???
MDCK Permeability5.2e-06
???
Pgp-inhibitor++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.312%
???
VD2.717
???
BBB Penetration---
???
Fu2.731%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL0.998
???
T1/20.445
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.558
???
IGC502.262
???
LC50FM5.432
???
LC50DM7.331
???
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 Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor++
???