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CC1CCCC(I)C1.c1ccccc1
CC1CCCC(I)C1.c1ccccc1
Optimized 10
CC1CCCC(I)CC1Nc1ccccc1
C14H20IN
MolWeight329.23
TPSA12.03
logP4.48
QED0.48
SAscore3.27
Similarity0.46
CCc1ccccccccc1S(=O)(=O)C1CCC1
C16H20O2S
MolWeight276.4
TPSA34.14
logP3.7
QED0.84
SAscore2.27
Similarity0.37
CC1CCCC(I)C1C=Cc1ccccc1
C15H19I
MolWeight326.22
TPSA0.0
logP4.94
QED0.53
SAscore3.48
Similarity0.34
CC1CCCC1c1ccccc1-c1ccccc1
C18H20
MolWeight236.36
TPSA0.0
logP5.26
QED0.67
SAscore2.46
Similarity0.33
CC1CCCC1OC(C=CI)c1ccccc1
C15H19IO
MolWeight342.22
TPSA9.23
logP4.88
QED0.71
SAscore3.7
Similarity0.31
COCC1CCC(I)CC1C(=O)Oc1ccccc1
C15H19IO3
MolWeight374.22
TPSA35.53
logP3.46
QED0.35
SAscore3.48
Similarity0.31
CC1CCCC(I)CCC1OC1C=CC=C1
C14H21IO
MolWeight332.23
TPSA9.23
logP4.27
QED0.54
SAscore4.47
Similarity0.3
CC1CCCCC(c2ccccn2)N(I)CC1
C14H21IN2
MolWeight344.24
TPSA16.13
logP4.38
QED0.56
SAscore3.75
Similarity0.29
CCc1ccccc1C1C(C)CCCC1I
C15H21I
MolWeight328.24
TPSA0.0
logP4.96
QED0.53
SAscore3.42
Similarity0.29
CC1CCCCC1Cc1ccccc1I
C14H19I
MolWeight314.21
TPSA0.0
logP4.66
QED0.7
SAscore2.97
Similarity0.28
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)302.2
???
Molecular Refractivity (MR)71.882
???
Volume154
???
Density1.962
???
pKa8.241
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing6
???
nHet1
???
fChar0
???
nRig12
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Flexibility0.0
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Stereo Centers2
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TPSA0.0
???
logS-5.102
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logP4.687
???
Medicinal Chemistry
QED0.482
???
SAscore2.77
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SCscore2.337
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Fsp30.538
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NPscore0.18
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Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
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Golden TriangleAccepted
???
PAINS0 alert(s)
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ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.679
???
MDCK Permeability2.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.582%
???
VD4.486
???
BBB Penetration+
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Fu16.109%
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Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.279
???
T1/20.1
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization++
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Carcinogencity--
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.145
???
IGC501.831
???
LC50FM5.589
???
LC50DM8.653
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???