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Details of : Pentacosanol
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCO
Inchi Key : IACKKVBKKNJZGN-UHFFFAOYSA-N
IUPAC : pentacosan-1-ol
Pubchem ID : 92247
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.4
Volume : 449.746
Density : 0.819
nHA : 1
nHD : 1
nRot : 23
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.267
logP: 10.708
logD7.4 : 4.42
ABSORPTION
Caco-2 Permeability : -5.198
MDCK Permeability : 0.00000496935
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.053
F30% : 0.999
DISTRIBUTION
PPB : 0.978179
VD : 4.086
BBB Penetration : 0.007
Fu : 0.0114165
METABOLISM
CYP 1A2 inhibitor : 0.066
CYP 1A2 substrate : 0.146
CYP 2C19 inhibitor : 0.131
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.966
CYP 2D6 inhibitor : 0.123
CYP 2D6 substrate : 0.019
CYP 3A4 inhibitor : 0.148
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.178
SAscore : 1.479
Fsp : 1
MCE-18 : 0
NPscore : 0.289
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 : 0.442
H-HT : 0.006
DILI : 0.177
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.017
Skin Sensitization : 0.975
Carcinogencity : 0.022
Eye Corrosion : 0.995
Eye Irritation : 0.917
Respiratory Toxicity : 0.408
Bioconcentration Factor : 1.358
IGC50 : 6.335
LC50FM : 5.413
LC50DM : 5.883
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.15
NR-ER : 0.363
NR-ER-LBD : 0.16
NR-PPAR-gamma : 0.227
SR-ARE : 0.336
SR-ATAD5 : 0.002
SR-HSE : 0.636
SR-MMP : 0.039
SR-p53 : 0.013
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 : 4.972
t1/2 : 0.029
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