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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
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)94.16
???
Molecular Refractivity (MR)33.141
???
Volume111
???
Density0.848
???
pKa9.971
???
Check Acidbase
???
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
???
SCscore1.861
???
Fsp30.286
???
NPscore1.237
???
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 Permeability1.773
???
MDCK Permeability-4.3e-05
???
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---
???
Excretion
CL1.986
???
T1/20.037
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
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)
???
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 Rule3 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???