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Details of : 3-Bromodecane
Canonical Smiles : Cccccccc(Cc)Br
Inchi Key : Uiqskddbpqfmso-Uhfffaoysa-N
IUPAC : 3-Bromodecane
Pubchem ID : 545622
Smiles : CCCCCCCC(Br)CC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.08
Volume : 200.8
Density : 1.096
nHA : 0
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 0
logS : -5.353
logP: 5.332
logD7.4 : 4.504
ABSORPTION
Caco-2 Permeability : -4.324
MDCK Permeability : 0.0000136554
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.003
F20% : 0.066
F30% : 0.953
DISTRIBUTION
PPB : 0.96145
VD : 2.077
BBB Penetration : 0.816
Fu : 0.0408716
METABOLISM
CYP 1A2 inhibitor : 0.977
CYP 1A2 substrate : 0.693
CYP 2C19 inhibitor : 0.877
CYP 2C19 substrate : 0.632
CYP 2C9 inhibitor : 0.896
CYP 2C9 substrate : 0.861
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.144
CYP 3A4 inhibitor : 0.21
CYP 3A4 substrate : 0.22
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MEDICINAL CHEMISTRY
QED : 0.438
SAscore : 2.588
Fsp : 1
MCE-18 : 1
NPscore : 0.662
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.18
DILI : 0.225
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.163
FDAMDD : 0.031
Skin Sensitization : 0.795
Carcinogencity : 0.237
Eye Corrosion : 0.99
Eye Irritation : 0.985
Respiratory Toxicity : 0.811
Bioconcentration Factor : 2.836
IGC50 : 4.707
LC50FM : 5.084
LC50DM : 4.865
NR-AR : 0.008
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.053
NR-ER : 0.09
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.013
SR-ARE : 0.023
SR-ATAD5 : 0.002
SR-HSE : 0.122
SR-MMP : 0.421
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.511
t1/2 : 0.242
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