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Details of : nonyl-nonylphenol
Canonical Smiles : CCCCCCCCCC1=CC=CC=C1O
Inchi Key : SNQQPOLDUKLAAF-UHFFFAOYSA-N
IUPAC : 2-nonylphenol
Pubchem ID : 67296
Smiles : CCCCCCCCCc1ccccc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 260.321
Density : 0.846
nHA : 1
nHD : 1
nRot : 8
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 1.333
Stereo Centers : 0
TPSA : 20.23
logS : -5.002
logP: 5.906
logD7.4 : 4.342
ABSORPTION
Caco-2 Permeability : -4.614
MDCK Permeability : 0.0000128039
Pgp-inhibitor : 0.025
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.82
F30% : 0.989
DISTRIBUTION
PPB : 0.976753
VD : 2.693
BBB Penetration : 0.698
Fu : 0.0112802
METABOLISM
CYP 1A2 inhibitor : 0.934
CYP 1A2 substrate : 0.286
CYP 2C19 inhibitor : 0.777
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.362
CYP 2C9 substrate : 0.943
CYP 2D6 inhibitor : 0.633
CYP 2D6 substrate : 0.588
CYP 3A4 inhibitor : 0.32
CYP 3A4 substrate : 0.141
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MEDICINAL CHEMISTRY
QED : 0.63
SAscore : 1.666
Fsp : 0.6
MCE-18 : 5
NPscore : 0.456
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.013
DILI : 0.038
AMES Toxicity : 0.056
Rat Oral Acute Toxicity : 0.087
FDAMDD : 0.028
Skin Sensitization : 0.936
Carcinogencity : 0.072
Eye Corrosion : 0.98
Eye Irritation : 0.987
Respiratory Toxicity : 0.631
Bioconcentration Factor : 2.478
IGC50 : 5.216
LC50FM : 5.664
LC50DM : 5.2
NR-AR : 0.023
NR-AR-LBD: 0.004
NR-AhR : 0.114
NR-Aromatase : 0.69
NR-ER : 0.668
NR-ER-LBD : 0.42
NR-PPAR-gamma : 0.906
SR-ARE : 0.186
SR-ATAD5 : 0.028
SR-HSE : 0.462
SR-MMP : 0.949
SR-p53 : 0.086
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.175
t1/2 : 0.466
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