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Details of : Dodecylbenzene
Canonical Smiles : CCCCCCCCCCCCC1=CC=CC=C1
Inchi Key : KWKXNDCHNDYVRT-UHFFFAOYSA-N
IUPAC : dodecylbenzene
Pubchem ID : 31237
Smiles : CCCCCCCCCCCCC1=CC=CC=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.23
Volume : 303.418
Density : 0.812
nHA : 0
nHD : 0
nRot : 11
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 6
Flexibility : 1.833
Stereo Centers : 0
TPSA : 0
logS : -6.934
logP: 7.709
logD7.4 : 4.756
ABSORPTION
Caco-2 Permeability : -4.695
MDCK Permeability : 0.00000904591
Pgp-inhibitor : 0.148
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.323
F30% : 0.977
DISTRIBUTION
PPB : 0.984724
VD : 2.552
BBB Penetration : 0.217
Fu : 0.00789325
METABOLISM
CYP 1A2 inhibitor : 0.531
CYP 1A2 substrate : 0.198
CYP 2C19 inhibitor : 0.58
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.191
CYP 2C9 substrate : 0.83
CYP 2D6 inhibitor : 0.257
CYP 2D6 substrate : 0.055
CYP 3A4 inhibitor : 0.291
CYP 3A4 substrate : 0.13
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MEDICINAL CHEMISTRY
QED : 0.411
SAscore : 1.478
Fsp : 0.667
MCE-18 : 4
NPscore : 0.078
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.239
H-HT : 0.019
DILI : 0.057
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.038
Skin Sensitization : 0.954
Carcinogencity : 0.049
Eye Corrosion : 0.981
Eye Irritation : 0.987
Respiratory Toxicity : 0.197
Bioconcentration Factor : 2.601
IGC50 : 5.51
LC50FM : 6.173
LC50DM : 5.569
NR-AR : 0.035
NR-AR-LBD: 0.003
NR-AhR : 0.013
NR-Aromatase : 0.04
NR-ER : 0.413
NR-ER-LBD : 0.048
NR-PPAR-gamma : 0.169
SR-ARE : 0.089
SR-ATAD5 : 0.016
SR-HSE : 0.232
SR-MMP : 0.101
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.448
t1/2 : 0.108
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