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Details of : Triacontanoic Acid
Canonical Smiles : Cccccccccccccccccccccccccccccc(=O)O
Inchi Key : Vhocujpbkozgjd-Uhfffaoysa-N
IUPAC : Triacontanoic Acid
Pubchem ID : 10471
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.46
Volume : 542.38
Density : 0.834
nHA : 2
nHD : 1
nRot : 28
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 28
Stereo Centers : 0
TPSA : 37.3
logS : -7.198
logP: 12.313
logD7.4 : 4.189
ABSORPTION
Caco-2 Permeability : -5.272
MDCK Permeability : 0.00000381802
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.006
F20% : 0.124
F30% : 1
DISTRIBUTION
PPB : 1.00158
VD : 2.615
BBB Penetration : 0.002
Fu : 0.00459356
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.127
CYP 2C19 inhibitor : 0.108
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.997
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.014
CYP 3A4 inhibitor : 0.071
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.12
SAscore : 1.708
Fsp : 0.967
MCE-18 : 0
NPscore : 0.217
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 : 0.367
H-HT : 0.01
DILI : 0.124
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.012
Skin Sensitization : 0.971
Carcinogencity : 0.02
Eye Corrosion : 0.968
Eye Irritation : 0.91
Respiratory Toxicity : 0.654
Bioconcentration Factor : 1.052
IGC50 : 6.549
LC50FM : 3.63
LC50DM : 5.937
NR-AR : 0.05
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.097
NR-ER : 0.351
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.925
SR-ARE : 0.307
SR-ATAD5 : 0.001
SR-HSE : 0.63
SR-MMP : 0.049
SR-p53 : 0.009
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 : 0
EXCRETION
CL : 2.897
t1/2 : 0.079
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