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Details of : 2-hydroxy-1-(hydroxymethyl)Ethyl Ester -2-monopalmitin
Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OC(CO)CO
Inchi Key : BBNYCLAREVXOSG-UHFFFAOYSA-N
IUPAC : 1,3-dihydroxypropan-2-yl hexadecanoate
Pubchem ID : 123409
Smiles : CCCCCCCCCCCCCCCC(=O)OC(CO)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.28
Volume : 369.705
Density : 0.893
nHA : 4
nHD : 2
nRot : 18
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 18
Stereo Centers : 0
TPSA : 66.76
logS : -4.422
logP: 5.275
logD7.4 : 3.656
ABSORPTION
Caco-2 Permeability : -4.752
MDCK Permeability : 0.0000365448
Pgp-inhibitor : 0.011
Pgp-substrate : 0.371
HIA : 0.003
F20% : 0.178
F30% : 0.983
DISTRIBUTION
PPB : 0.95951
VD : 0.803
BBB Penetration : 0.058
Fu : 0.0233164
METABOLISM
CYP 1A2 inhibitor : 0.234
CYP 1A2 substrate : 0.164
CYP 2C19 inhibitor : 0.138
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.295
CYP 2C9 substrate : 0.438
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.03
CYP 3A4 inhibitor : 0.274
CYP 3A4 substrate : 0.082
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MEDICINAL CHEMISTRY
QED : 0.307
SAscore : 2.159
Fsp : 0.947
MCE-18 : 0
NPscore : 0.73
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 : 0.097
H-HT : 0.024
DILI : 0.053
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.008
Skin Sensitization : 0.923
Carcinogencity : 0.072
Eye Corrosion : 0.011
Eye Irritation : 0.71
Respiratory Toxicity : 0.153
Bioconcentration Factor : 0.987
IGC50 : 5.198
LC50FM : 5.251
LC50DM : 3.69
NR-AR : 0.762
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.2
NR-ER : 0.274
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.659
SR-ARE : 0.113
SR-ATAD5 : 0.003
SR-HSE : 0.841
SR-MMP : 0.035
SR-p53 : 0.161
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 : 6.212
t1/2 : 0.768
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