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C1CC(C[I:1])C1.c1ccc(C[I:1])cc1
C1CC(C[I:1])C1.c1ccc(C[I:1])cc1
Optimized 10
ICc1ccccc1[IH]CC1CCCC1
C13H18I2
MolWeight428.1
TPSA0.0
logP4.68
QED0.48
SAscore3.54
Similarity0.43
O=[SH](CI)(OC1CCC1CI)c1ccccc1
C12H16I2O2S
MolWeight478.13
TPSA26.3
logP3.6
QED0.4
SAscore4.95
Similarity0.43
CC(COCc1ccccc1)CC1CCC1CI
C16H23IO
MolWeight358.26
TPSA9.23
logP4.69
QED0.51
SAscore3.42
Similarity0.42
Cc1ccccc1[IH]CCC1CCCC(CI)C1
C16H24I2
MolWeight470.18
TPSA0.0
logP5.5
QED0.39
SAscore4.26
Similarity0.42
ICC1CCC1OCC1(CCc2ccccc2)CCCC1
C19H27IO
MolWeight398.33
TPSA9.23
logP5.41
QED0.44
SAscore3.41
Similarity0.4
O=c1cccccc1C[IH]C1CCC1CI
C13H16I2O
MolWeight442.08
TPSA17.07
logP3.46
QED0.52
SAscore4.43
Similarity0.39
Ic1ccccc1CC1CCCCC1
C13H17I
MolWeight300.18
TPSA0.0
logP4.41
QED0.71
SAscore1.98
Similarity0.38
ICc1ccccc1CNC1CCC(I)CC1
C14H19I2N
MolWeight455.12
TPSA12.03
logP4.46
QED0.52
SAscore2.7
Similarity0.35
CN1CCCC(CI)(c2ccccc2)N=C1C1CC1
C16H21IN2
MolWeight368.26
TPSA15.6
logP3.85
QED0.58
SAscore3.6
Similarity0.35
ClCCCN=CCc1ccccc1[IH]CC1CCC1
C16H23ClIN
MolWeight391.72
TPSA12.36
logP4.6
QED0.27
SAscore3.81
Similarity0.32
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)414.07
???
Molecular Refractivity (MR)80.394
???
Volume165
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Density2.51
???
pKa5.534
???
Check Acidbase
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nHA0
???
nHD0
???
nRot2
???
nRing2
???
MaxRing6
???
nHet2
???
fChar0
???
nRig10
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Flexibility0.2
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Stereo Centers0
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TPSA0.0
???
logS-5.756
???
logP4.843
???
Medicinal Chemistry
QED0.48
???
SAscore2.332
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SCscore2.173
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Fsp30.5
???
NPscore-0.094
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleRejected
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Golden TriangleAccepted
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PAINS0 alert(s)
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ALARM NMR Rule1 alert(s)
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BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability0.582
???
MDCK Permeability1.7e-05
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Pgp-inhibitor---
???
Pgp-substrate---
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HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.959%
???
VD4.892
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BBB Penetration--
???
Fu24.691%
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Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.732
???
T1/20.107
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity---
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Eye Corrosion--
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Eye Irritation++
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Environmental Toxicity
Bioconcentration Factors2.696
???
IGC502.211
???
LC50FM5.819
???
LC50DM6.581
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
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NR-Aromatase---
???
NR-ER-
???
NR-ER-LBD---
???
NR-PPAR-gamma--
???
SR-ARE--
???
SR-ATAD5---
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SR-HSE-
???
SR-MMP--
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule5 alert(s)
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NonGenotoxic Carcinogenicity Rule1 alert(s)
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Skin Sensitization Rule2 alert(s)
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Aquatic Toxicity Rule2 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???