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C=C=C=C=C=C=CCCC
C=C=C=C=C=C=CCCC
Optimized 10
C=C=C=C=C=C=C=CCCCC=C(C)Br
C14H13Br
MolWeight261.16
TPSA0.0
logP4.57
QED0.51
SAscore4.68
Similarity0.52
C=C=C=C=C=C=Cc1ncccc1CCCC
C16H15N
MolWeight221.3
TPSA12.89
logP3.84
QED0.7
SAscore3.68
Similarity0.4
C=C=C=C=C=C=Cc1cccc(C)c1NCCC
C17H17N
MolWeight235.33
TPSA12.03
logP4.24
QED0.77
SAscore3.56
Similarity0.39
C=C=C=C=C=C=C1C=CC=C1NCCC
C14H13N
MolWeight195.26
TPSA12.03
logP2.77
QED0.68
SAscore4.38
Similarity0.37
C=C=C=C=C=C=C=CC1=CCCSC1[Sn]
C13H9SSn
MolWeight315.99
TPSA0.0
logP2.66
QED0.53
SAscore5.77
Similarity0.31
C=C=C=C(C=C=C=C1C=C(C)O1)NCCC
C14H15NO
MolWeight213.28
TPSA21.26
logP2.94
QED0.57
SAscore4.6
Similarity0.24
C=C=C=C=CCCOCC1=CC=C=C=C1CCC=C
C18H18O
MolWeight250.34
TPSA9.23
logP4.19
QED0.36
SAscore5.1
Similarity0.24
C=C=C=CCCC(=O)N=C1C=CC=C1C#COC
C15H13NO2
MolWeight239.27
TPSA38.66
logP2.33
QED0.56
SAscore4.54
Similarity0.23
C=C=C=C=C=C(C=C)C1=CN=CCC1C
C14H13N
MolWeight195.26
TPSA12.36
logP3.34
QED0.47
SAscore5.29
Similarity0.23
C=C=C=CC=C=C=C1C=CC=CC1=NCCC
C16H15N
MolWeight221.3
TPSA12.36
logP3.7
QED0.51
SAscore4.84
Similarity0.22
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)130.19
???
Molecular Refractivity (MR)42.67
???
Volume145
???
Density0.898
???
pKa9.533
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing0
???
MaxRing0
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.333
???
Stereo Centers0
???
TPSA0.0
???
logS-3.062
???
logP2.748
???
Medicinal Chemistry
QED0.504
???
SAscore4.572
???
SCscore2.478
???
Fsp30.3
???
NPscore1.935
???
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 Permeability2.191
???
MDCK Permeability-4.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB66.987%
???
VD3.182
???
BBB Penetration+++
???
Fu35.539%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.557
???
T1/20.378
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity++
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.365
???
IGC501.777
???
LC50FM4.948
???
LC50DM9.018
???
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 Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???