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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
ICC1CCC(CI)C(NCc2ccccc2)CC1
C16H23I2N
MolWeight483.18
TPSA12.03
logP4.82
QED0.36
SAscore3.48
Similarity0.54
CC[C@@H](C(=O)Nc1ccccc1)N1CCCC(CI)CC1
C17H25IN2O
MolWeight400.3
TPSA32.34
logP3.94
QED0.6
SAscore2.91
Similarity0.43
ICc1ccccc1[IH]CC1CCCC1
C13H18I2
MolWeight428.1
TPSA0.0
logP4.68
QED0.48
SAscore3.54
Similarity0.43
C[C@@H]1CN(Cc2ccccc2)CCCC(I)(I)C1
C15H21I2N
MolWeight469.15
TPSA3.24
logP4.88
QED0.44
SAscore2.99
Similarity0.38
Ic1ccccc1CC1CCCCC1
C13H17I
MolWeight300.18
TPSA0.0
logP4.41
QED0.71
SAscore1.98
Similarity0.38
ICc1ccccc1OC1CCC[C@@H]1CC1CC1
C16H21IO
MolWeight356.25
TPSA9.23
logP4.97
QED0.54
SAscore3.34
Similarity0.38
ICc1ccc(CN[C@H](CI)C2CC2)cc1
C13H17I2N
MolWeight441.09
TPSA12.03
logP3.92
QED0.52
SAscore3.16
Similarity0.35
ICC1CCCC(CI)CCC1
C10H18I2
MolWeight392.06
TPSA0.0
logP4.44
QED0.48
SAscore2.95
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
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)414.07
???
Molecular Refractivity (MR)80.394
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Volume165
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Density2.51
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pKa5.534
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Check Acidbase
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nHA0
???
nHD0
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nRot2
???
nRing2
???
MaxRing6
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nHet2
???
fChar0
???
nRig10
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Flexibility0.2
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Stereo Centers0
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TPSA0.0
???
logS-5.756
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logP4.843
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Medicinal Chemistry
QED0.48
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SAscore2.332
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SCscore2.173
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Fsp30.5
???
NPscore-0.094
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Lipinski RuleAccepted
???
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---
???
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++
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Excretion
CL0.732
???
T1/20.107
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
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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---
???
NR-Aromatase---
???
NR-ER-
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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)
???
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)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???