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Details of : Nonacosanoic acid
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Inchi Key : IHEJEKZAKSNRLY-UHFFFAOYSA-N
IUPAC : nonacosanoic acid
Pubchem ID : 20245
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 438.44
Volume : 525.084
Density : 0.835
nHA : 2
nHD : 1
nRot : 27
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 27
Stereo Centers : 0
TPSA : 37.3
logS : -7.13
logP: 11.924
logD7.4 : 4.136
ABSORPTION
Caco-2 Permeability : -5.264
MDCK Permeability : 0.00000460901
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.006
F20% : 0.141
F30% : 1
DISTRIBUTION
PPB : 0.997462
VD : 2.442
BBB Penetration : 0.003
Fu : 0.00493172
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.131
CYP 2C19 inhibitor : 0.123
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.997
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.016
CYP 3A4 inhibitor : 0.073
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.129
SAscore : 1.698
Fsp : 0.966
MCE-18 : 0
NPscore : 0.224
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 : 0.337
H-HT : 0.011
DILI : 0.115
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.012
Skin Sensitization : 0.969
Carcinogencity : 0.021
Eye Corrosion : 0.968
Eye Irritation : 0.911
Respiratory Toxicity : 0.685
Bioconcentration Factor : 1.124
IGC50 : 6.451
LC50FM : 3.719
LC50DM : 5.856
NR-AR : 0.057
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.101
NR-ER : 0.353
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.935
SR-ARE : 0.318
SR-ATAD5 : 0.001
SR-HSE : 0.623
SR-MMP : 0.058
SR-p53 : 0.011
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 : 2.898
t1/2 : 0.094
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