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C#C
C#C
Optimized 10
C#N
CHN
MolWeight27.03
TPSA23.79
logP0.14
QED0.37
SAscore4.03
Similarity0.2
C#CC(N)(C#C)CCCC#CC
C11H13N
MolWeight159.23
TPSA26.02
logP1.14
QED0.48
SAscore4.26
Similarity0.06
C#CC#CC=CC=C(C)C1(C#C)CCC1
C15H14
MolWeight194.28
TPSA0.0
logP2.93
QED0.47
SAscore4.33
Similarity0.05
C#CC#CC#CC#Cc1cc(O)ccc1C#C
C16H6O
MolWeight214.22
TPSA20.23
logP1.36
QED0.65
SAscore3.66
Similarity0.04
C#CC#CC#CC#CCc1[nH]ccc1CC#C
C16H9N
MolWeight215.25
TPSA15.79
logP1.38
QED0.72
SAscore4.22
Similarity0.04
C#CC#CC#CC#Cc1cccc(CC#N)c1C#C
C18H7N
MolWeight237.26
TPSA23.79
logP1.73
QED0.68
SAscore3.77
Similarity0.04
C#CCCCCC1CCCC1
C11H18
MolWeight150.26
TPSA0.0
logP3.37
QED0.43
SAscore2.28
Similarity0.03
C#CC#CC#CC#CC1CCC1
C12H8
MolWeight152.2
TPSA0.0
logP1.43
QED0.46
SAscore3.83
Similarity0.03
C#CC#CCCCC1CCSN1
C10H13NS
MolWeight179.29
TPSA12.03
logP1.8
QED0.4
SAscore4.73
Similarity0.03
C#CC#CCC#CCC1(C)CC1C
C13H14
MolWeight170.25
TPSA0.0
logP2.45
QED0.53
SAscore4.84
Similarity0.03
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)26.04
???
Molecular Refractivity (MR)9.89
???
Volume40
???
Density0.651
???
pKa8.22
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing0
???
MaxRing0
???
nHet0
???
fChar0
???
nRig1
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-1.328
???
logP0.249
???
Medicinal Chemistry
QED0.333
???
SAscore4.781
???
SCscore1.124
???
Fsp30.0
???
NPscore-0.094
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.191
???
MDCK Permeability-5.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB10.266%
???
VD0.985
???
BBB Penetration--
???
Fu79.055%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.544
???
T1/20.988
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors-0.221
???
IGC50-0.273
???
LC50FM4.045
???
LC50DM8.111
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???