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Cc1cncc(C)c1
Cc1cncc(C)c1
Optimized 10
Cc1cncc(C)cc(C)cnc1
C11H14N2
MolWeight174.12
TPSA25.78
logP2.7
QED0.6
SAscore2.6
Similarity0.61
Cc1cncc(Cc2c(C)cncc2C)c1
C14H16N2
MolWeight212.13
TPSA25.78
logP2.87
QED0.76
SAscore2.43
Similarity0.37
Cc1cncc(-c2c(C)cncc2Cc2c(C)cncc2C)c1
C20H21N3
MolWeight303.17
TPSA38.67
logP4.17
QED0.72
SAscore2.76
Similarity0.26
CC1=CCC=CN=CC(C)=C1
C10H13N
MolWeight147.1
TPSA12.36
logP3.46
QED0.5
SAscore4.17
Similarity0.23
Cc1cncc(C)c1Cc1cncc(C)c1[N-]C1C=C1
C17H18N3-
MolWeight264.15
TPSA39.88
logP3.39
QED0.78
SAscore3.75
Similarity0.22
Cc1cc(C)c(Cc2cncc(C)c2Cc2cnccn2)c(C)c1
C21H23N3
MolWeight317.19
TPSA38.67
logP3.98
QED0.72
SAscore2.68
Similarity0.22
C=[N+]C=C=C(C)C=NC=CCc1c(C)cncc1C
C16H19N3+
MolWeight253.16
TPSA39.35
logP2.01
QED0.59
SAscore4.48
Similarity0.21
Cc1cncc(C)c1Cc1cncc(C)c1OC1=CN=C1
C17H17N3O
MolWeight279.14
TPSA47.37
logP3.17
QED0.86
SAscore3.26
Similarity0.21
Cc1cncc(C)c1Cc1cncc(C)c1Cn1cn[nH]1
C16H19N5
MolWeight281.16
TPSA59.39
logP1.91
QED0.8
SAscore3.38
Similarity0.21
Cc1cncc(C)c1Cc1cncc(C)c1NC1=CN=C1
C17H18N4
MolWeight278.15
TPSA50.17
logP3.25
QED0.93
SAscore3.26
Similarity0.21
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)107.16
???
Molecular Refractivity (MR)33.711
???
Volume113
???
Density0.948
???
pKa8.131
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.0
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Stereo Centers0
???
TPSA12.89
???
logS0.05
???
logP1.698
???
Medicinal Chemistry
QED0.491
???
SAscore1.958
???
SCscore1.514
???
Fsp30.286
???
NPscore-0.667
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.571
???
MDCK Permeability-3.1e-05
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Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB48.424%
???
VD2.845
???
BBB Penetration-
???
Fu62.118%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
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Excretion
CL1.696
???
T1/20.005
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization++
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Carcinogencity+
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.996
???
IGC50-0.275
???
LC50FM2.982
???
LC50DM8.881
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule1 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???