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CC=C=C/C=C/C
CC=C=C/C=C/C
Optimized 10
CC=C=CCNCC/C(C)=C/C=C/C
C13H21N
MolWeight191.32
TPSA12.03
logP3.22
QED0.39
SAscore3.84
Similarity0.35
CC=C1C=CC=CN(CC=C=C/C=C/C)CC1
C16H21N
MolWeight227.35
TPSA3.24
logP4.0
QED0.52
SAscore4.37
Similarity0.31
C/C=C/C=C=CC=c1c(C)n[nH]c1=CCC
C14H18N2
MolWeight214.31
TPSA28.68
logP1.98
QED0.6
SAscore4.44
Similarity0.31
CC=C=C/C=C/C(=O)C1CCC(C(=O)O)C1
C13H16O3
MolWeight220.27
TPSA54.37
logP2.34
QED0.45
SAscore4.14
Similarity0.29
CC=C=CC=C/C=C/CCN1C=CC=CC1C
C16H21N
MolWeight227.35
TPSA3.24
logP3.99
QED0.51
SAscore4.63
Similarity0.28
C/C=C/C=C=C1C(CC)=CSC1C
C12H16S
MolWeight192.33
TPSA0.0
logP4.07
QED0.47
SAscore4.84
Similarity0.28
CC=C=C/C=C/N=CC1=CC=C[SH]1CCO
C13H17NOS
MolWeight235.35
TPSA32.59
logP2.71
QED0.33
SAscore6.0
Similarity0.27
CC=C=C/C=C1/C(CC)=CC(=O)N(C)C1C=C=O
C15H17NO2
MolWeight243.31
TPSA37.38
logP2.21
QED0.56
SAscore4.95
Similarity0.24
C/C=C\C=C\c1ncccc1C
C11H13N
MolWeight159.23
TPSA12.89
logP2.98
QED0.6
SAscore2.87
Similarity0.23
CC=CC=c1ncccc1=CCCC
C13H17N
MolWeight187.29
TPSA12.89
logP2.02
QED0.7
SAscore3.59
Similarity0.2
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)94.16
???
Molecular Refractivity (MR)33.141
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Volume111
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Density0.848
???
pKa9.971
???
Check Acidbase
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nHA0
???
nHD0
???
nRot1
???
nRing0
???
MaxRing0
???
nHet0
???
fChar0
???
nRig3
???
Flexibility0.333
???
Stereo Centers0
???
TPSA0.0
???
logS-2.982
???
logP2.294
???
Medicinal Chemistry
QED0.345
???
SAscore4.317
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SCscore1.861
???
Fsp30.286
???
NPscore1.237
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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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 Permeability1.773
???
MDCK Permeability-4.3e-05
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Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB41.460%
???
VD1.757
???
BBB Penetration++
???
Fu59.155%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL1.986
???
T1/20.037
???
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 Factors1.326
???
IGC501.037
???
LC50FM4.947
???
LC50DM8.919
???
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)
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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 Rule0 alert(s)
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SureChEMBL Rule3 alert(s)
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FAF-Drugs4 Rule1 alert(s)
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Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???