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Details of : Octacosanoyl-1-Tritriacontanol
Canonical Smiles : C(CCCCCCCCCCCCCCCCCCCCCCCCCCC)(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)O
Inchi Key : MOVWYLBPXOCLDB-UHFFFAOYSA-N
IUPAC :
Pubchem ID : Opsin
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 886.94
Volume : 1078.56
Density : 0.822
nHA : 2
nHD : 1
nRot : 58
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 58
Stereo Centers : 1
TPSA : 37.3
logS : -8.884
logP: 23.789
logD7.4 : 6.604
ABSORPTION
Caco-2 Permeability : -6.149
MDCK Permeability : 0.000000031171
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.018
F20% : 0.203
F30% : 1
DISTRIBUTION
PPB : 1.17919
VD : 6.233
BBB Penetration : 0
Fu : 0.000844089
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.049
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.029
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.998
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.001
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.062
SAscore : 3.019
Fsp : 0.984
MCE-18 : 2
NPscore : 0.237
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.482
H-HT : 0.003
DILI : 0.404
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.03
Skin Sensitization : 0.994
Carcinogencity : 0.002
Eye Corrosion : 0.955
Eye Irritation : 0.897
Respiratory Toxicity : 0.118
Bioconcentration Factor : -1.136
IGC50 : 9.46
LC50FM : 2.247
LC50DM : 6.645
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0.002
NR-Aromatase : 0.004
NR-ER : 0.347
NR-ER-LBD : 0.389
NR-PPAR-gamma : 0.019
SR-ARE : 0.112
SR-ATAD5 : 0
SR-HSE : 0.507
SR-MMP : 0
SR-p53 : 0
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.805
t1/2 : 0
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