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Details of : Pentyl docosanoate
Canonical Smiles : C(CCCCCCCCCCCCCCCCCCCCC)(=O)OCCCCC
Inchi Key : UPGXFTXMGCZBRA-UHFFFAOYSA-N
IUPAC :
Pubchem ID : Opsin
Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.41
Volume : 490.492
Density : 0.837
nHA : 2
nHD : 0
nRot : 25
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 25
Stereo Centers : 0
TPSA : 26.3
logS : -7.558
logP: 11.107
logD7.4 : 4.878
ABSORPTION
Caco-2 Permeability : -5.103
MDCK Permeability : 0.00000635181
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.622
F30% : 1
DISTRIBUTION
PPB : 0.974681
VD : 3.474
BBB Penetration : 0.013
Fu : 0.0113741
METABOLISM
CYP 1A2 inhibitor : 0.068
CYP 1A2 substrate : 0.145
CYP 2C19 inhibitor : 0.165
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0.17
CYP 2D6 substrate : 0.017
CYP 3A4 inhibitor : 0.223
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.117
SAscore : 1.856
Fsp : 0.963
MCE-18 : 0
NPscore : 0.135
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 : 0.546
H-HT : 0.007
DILI : 0.356
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.011
Skin Sensitization : 0.974
Carcinogencity : 0.031
Eye Corrosion : 0.955
Eye Irritation : 0.929
Respiratory Toxicity : 0.738
Bioconcentration Factor : 1.195
IGC50 : 6.329
LC50FM : 4.755
LC50DM : 6.166
NR-AR : 0.096
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.098
NR-ER : 0.353
NR-ER-LBD : 0.102
NR-PPAR-gamma : 0.051
SR-ARE : 0.207
SR-ATAD5 : 0.006
SR-HSE : 0.347
SR-MMP : 0.006
SR-p53 : 0.004
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 : 4.926
t1/2 : 0.047
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