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CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
Optimized 10
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(CC(C)=O)c1=O
C15H20N4O4
MolWeight320.15
TPSA95.96
logP0.28
QED0.68
SAscore2.59
Similarity0.73
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(-c2ccc(C)c(C)c2)c1=O
C20H24N4O3
MolWeight368.18
TPSA78.89
logP2.23
QED0.63
SAscore2.46
Similarity0.62
CC(=O)CCCCn1c(C)c(C)c2ncn(C)c2c1=O
C15H21N3O2
MolWeight275.16
TPSA56.89
logP1.73
QED0.79
SAscore2.53
Similarity0.61
CC(=O)CCCCn1c(=O)c2c(ccn2C(C)=O)n(C)c1=O
C15H19N3O4
MolWeight305.14
TPSA83.07
logP0.75
QED0.77
SAscore2.67
Similarity0.59
CC(=O)CCCCn1c(=O)c(C(C)C)cc2ncn(C)c2c1=O
C17H23N3O3
MolWeight317.17
TPSA73.96
logP2.17
QED0.76
SAscore2.67
Similarity0.59
CC(=O)CCCCn1c(=O)c2c(nc(C=C(C)C)n2-c2ncn(C)c2C=O)n(C)c1=O
C21H26N6O4
MolWeight426.2
TPSA113.78
logP1.64
QED0.4
SAscore3.32
Similarity0.57
CC(=O)CCCCn1c(=O)c2c(n(C)c1=O)N=CN(C)C2=C(C)C
C17H24N4O3
MolWeight332.18
TPSA76.67
logP1.8
QED0.77
SAscore3.28
Similarity0.55
CC(=O)CCCCN1C(=O)c2ncn(C)c2C1=O
C12H15N3O3
MolWeight249.11
TPSA72.27
logP0.49
QED0.57
SAscore2.68
Similarity0.54
CC(=O)CCCn1c(=O)n(C(C)=O)c(=O)c2ncn(C)c21
C13H16N4O4
MolWeight292.12
TPSA95.96
logP-0.19
QED0.79
SAscore2.9
Similarity0.53
CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C)C(=O)[C@H]1C
C15H22N4O3
MolWeight306.17
TPSA75.51
logP0.64
QED0.76
SAscore3.38
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)278.31
???
Molecular Refractivity (MR)74.747
???
Volume252
???
Density1.104
???
pKa6.689
???
Check Acidbase
???
nHA7
???
nHD0
???
nRot5
???
nRing2
???
MaxRing9
???
nHet7
???
fChar0
???
nRig13
???
Flexibility0.385
???
Stereo Centers0
???
TPSA78.89
???
logS-1.14
???
logP0.193
???
Medicinal Chemistry
QED0.731
???
SAscore2.406
???
SCscore3.514
???
Fsp30.538
???
NPscore-0.861
???
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 Permeability0.656
???
MDCK Permeability-8.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB26.400%
???
VD1.795
???
BBB Penetration+
???
Fu63.069%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL0.578
???
T1/20.115
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.083
???
IGC50-0.056
???
LC50FM3.471
???
LC50DM8.384
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???