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Details of : n-tetracontan-7-one
Canonical Smiles : CCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
Inchi Key : BKLSADIEEBFFDA-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 576.62
Volume : 706.55
Density : 0.816
nHA : 1
nHD : 0
nRot : 37
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 37
Stereo Centers : 0
TPSA : 17.07
logS : -8.087
logP: 16.091
logD7.4 : 5.836
ABSORPTION
Caco-2 Permeability : -5.676
MDCK Permeability : 0.00000100446
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.397
F30% : 1
DISTRIBUTION
PPB : 1.03426
VD : 4.889
BBB Penetration : 0
Fu : 0.00339532
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.098
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.039
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.989
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.009
CYP 3A4 inhibitor : 0.091
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.067
SAscore : 1.801
Fsp : 0.975
MCE-18 : 0
NPscore : 0.199
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.724
H-HT : 0.013
DILI : 0.366
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.047
Skin Sensitization : 0.981
Carcinogencity : 0.009
Eye Corrosion : 0.971
Eye Irritation : 0.907
Respiratory Toxicity : 0.44
Bioconcentration Factor : 0.373
IGC50 : 7.525
LC50FM : 3.877
LC50DM : 6.465
NR-AR : 0.004
NR-AR-LBD: 0.001
NR-AhR : 0.013
NR-Aromatase : 0.027
NR-ER : 0.377
NR-ER-LBD : 0.174
NR-PPAR-gamma : 0.134
SR-ARE : 0.242
SR-ATAD5 : 0.001
SR-HSE : 0.238
SR-MMP : 0.001
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.465
t1/2 : 0.005
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