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C1CCC(C[SH:1])C1.C1CCCC(C[I:1])CC1
C1CCC(C[SH:1])C1.C1CCCC(C[I:1])CC1
Optimized 10
ICC1CCCCCCC(CI)CCCC1
C14H26I2
MolWeight448.17
TPSA0.0
logP6.0
QED0.36
SAscore3.59
Similarity0.8
CN1CCCCCCC(CI)CC1CC1CCCC1
C17H32IN
MolWeight377.35
TPSA3.24
logP5.27
QED0.48
SAscore3.74
Similarity0.58
ICC1CCCCC1NCC1CCCCC1
C14H26IN
MolWeight335.27
TPSA12.03
logP4.15
QED0.6
SAscore3.17
Similarity0.55
IC1CCCCCC1SCC1CCCCC1
C14H25IS
MolWeight352.33
TPSA0.0
logP5.44
QED0.37
SAscore3.5
Similarity0.55
CCC1CCCCC1CC1CCCCCCC1
C17H32
MolWeight236.44
TPSA0.0
logP5.95
QED0.57
SAscore2.94
Similarity0.52
OC(CC1CCCCC1)=NC1CCCCC1CS
C15H27NOS
MolWeight269.45
TPSA32.59
logP4.4
QED0.44
SAscore3.76
Similarity0.51
SCC1CCCCCC1OC(S)CC1CCCC1
C15H28OS2
MolWeight288.52
TPSA9.23
logP4.72
QED0.42
SAscore3.99
Similarity0.51
O=[SH](O)(CC1CCCCC1)OC1CCCCC1CI
C14H27IO3S
MolWeight402.34
TPSA46.53
logP3.98
QED0.42
SAscore4.5
Similarity0.49
OC(CS)C1CCCCC1CCC1CCCCC1
C16H30OS
MolWeight270.48
TPSA20.23
logP4.44
QED0.71
SAscore3.62
Similarity0.48
ICC1CCCCCCCC1N=CC1CCCC1
C16H28IN
MolWeight361.31
TPSA12.36
logP5.41
QED0.36
SAscore4.08
Similarity0.48
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)354.34
???
Molecular Refractivity (MR)85.89
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Volume179
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Density1.98
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pKa7.306
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Check Acidbase
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nHA1
???
nHD1
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nRot2
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nRing2
???
MaxRing7
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nHet2
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fChar0
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nRig12
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Flexibility0.167
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Stereo Centers0
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TPSA0.0
???
logS-6.593
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logP5.498
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Medicinal Chemistry
QED0.288
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SAscore2.605
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SCscore2.343
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Fsp31.0
???
NPscore0.16
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Lipinski RuleRejected
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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 Rule2 alert(s)
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BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability0.814
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MDCK Permeability7.7e-06
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Pgp-inhibitor+
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.154%
???
VD5.343
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BBB Penetration--
???
Fu34.981%
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Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
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Excretion
CL1.033
???
T1/20.017
???
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++
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Eye Irritation+++
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Environmental Toxicity
Bioconcentration Factors2.287
???
IGC502.063
???
LC50FM5.326
???
LC50DM6.416
???
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 Rule4 alert(s)
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NonGenotoxic Carcinogenicity Rule1 alert(s)
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Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???