Canonical Smiles : CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO
Inchi Key : RCRCTBLIHCHWDZ-DOFZRALJSA-N
IUPAC : 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Pubchem ID : 5282280
Smiles : CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 378.28
Volume : 428.343
Density : 0.883
nHA : 4
nHD : 2
nRot : 18
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 5
Flexibility : 3.6
Stereo Centers : 0
TPSA : 66.76
logS : -4.977
logP: 5.694
logD7.4 : 3.954
ABSORPTION
Caco-2 Permeability : -4.629
MDCK Permeability : 0.000319058
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.006
F20% : 0.004
F30% : 0.994
DISTRIBUTION
PPB : 0.920127
VD : 0.749
BBB Penetration : 0.275
Fu : 0.0458424
METABOLISM
CYP 1A2 inhibitor : 0.247
CYP 1A2 substrate : 0.09
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.194
CYP 2C9 substrate : 0.845
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.057
CYP 3A4 inhibitor : 0.679
CYP 3A4 substrate : 0.079
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MEDICINAL CHEMISTRY
QED : 0.212
SAscore : 3.016
Fsp : 0.609
MCE-18 : 0
NPscore : 1.227
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.004
DILI : 0.007
AMES Toxicity : 0.804
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.009
Skin Sensitization : 0.977
Carcinogencity : 0.215
Eye Corrosion : 0.014
Eye Irritation : 0.538
Respiratory Toxicity : 0.426
Bioconcentration Factor : 0.493
IGC50 : 3.489
LC50FM : 4.587
LC50DM : 2.817
NR-AR : 0.877
NR-AR-LBD: 0.104
NR-AhR : 0.009
NR-Aromatase : 0.522
NR-ER : 0.071
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.916
SR-ARE : 0.446
SR-ATAD5 : 0.005
SR-HSE : 0.924
SR-MMP : 0.29
SR-p53 : 0.052
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 : 10.938
t1/2 : 0.835
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