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C1=CCC(C[NH2:1])C=C1.C1CCCC(C[NH2:1])CCC1
C1=CCC(C[NH2:1])C=C1.C1CCCC(C[NH2:1])CCC1
Optimized 10
C=CCC1CCCCCC1CNC1C=CC=CC1
C17H27N
MolWeight245.41
TPSA12.03
logP4.23
QED0.56
SAscore4.04
Similarity0.4
CC1CC(CN(C)C)CCCCCCCC1C1CC=CC=N1
C20H36N2
MolWeight304.52
TPSA15.6
logP4.95
QED0.72
SAscore4.45
Similarity0.39
CCNCc1ccccc1CC1CCCCCCC1
C18H29N
MolWeight259.44
TPSA12.03
logP4.7
QED0.81
SAscore1.92
Similarity0.37
CCOc1cccc(O)c1CC1CCCCCCCC1
C18H28O2
MolWeight276.42
TPSA29.46
logP5.08
QED0.83
SAscore2.46
Similarity0.36
NC(=O)C=CNCC1CC(CC2CCCCCCC2)C1
C17H30N2O
MolWeight278.44
TPSA55.12
logP3.35
QED0.73
SAscore2.85
Similarity0.35
NCC1CCCCCCCC(C(=O)N2CCC3(CCC3)C2)C1
C19H34N2O
MolWeight306.49
TPSA46.33
logP3.71
QED0.84
SAscore3.99
Similarity0.34
O=C(CC1CCCCC1)NCC1CCCCCCC1
C17H31NO
MolWeight265.44
TPSA29.1
logP4.43
QED0.8
SAscore1.93
Similarity0.33
CC1CCCCCCC1S(=O)(=O)CC1C=CC=CC=C1
C17H26O2S
MolWeight294.46
TPSA34.14
logP4.06
QED0.79
SAscore3.89
Similarity0.33
NCCC1CCCCC1CC1=CC=CC=CCC1
C17H27N
MolWeight245.41
TPSA26.02
logP4.36
QED0.78
SAscore3.86
Similarity0.33
NCC1CCCC1OCC(O)=CC1CCCCC1
C15H27NO2
MolWeight253.39
TPSA55.48
logP3.15
QED0.74
SAscore3.69
Similarity0.3
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)250.43
???
Molecular Refractivity (MR)80.305
???
Volume181
???
Density1.384
???
pKa9.261
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot2
???
nRing2
???
MaxRing8
???
nHet2
???
fChar0
???
nRig14
???
Flexibility0.143
???
Stereo Centers1
???
TPSA52.04
???
logS-3.956
???
logP3.383
???
Medicinal Chemistry
QED0.789
???
SAscore3.146
???
SCscore2.846
???
Fsp30.75
???
NPscore0.871
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.635
???
MDCK Permeability1.0e-05
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.564%
???
VD5.359
???
BBB Penetration-
???
Fu46.595%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL2.044
???
T1/20.295
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion-
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.187
???
IGC501.542
???
LC50FM5.237
???
LC50DM10.017
???
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)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule1 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???