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Details of : 37-hydroxy-hexatetracont-1-en-15-one
Canonical Smiles : OC(CCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC=C)=O)CCCCCCCCC
Inchi Key : SGWXLPQZOXAMIT-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : C=CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 674.69
Volume : 816.479
Density : 0.826
nHA : 2
nHD : 1
nRot : 43
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 21.5
Stereo Centers : 1
TPSA : 37.3
logS : -7.812
logP: 16.443
logD7.4 : 5.833
ABSORPTION
Caco-2 Permeability : -5.642
MDCK Permeability : 0.000000882278
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.008
F20% : 0.303
F30% : 1
DISTRIBUTION
PPB : 1.05141
VD : 3.621
BBB Penetration : 0
Fu : 0.00190649
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.092
CYP 2C19 inhibitor : 0.048
CYP 2C19 substrate : 0.034
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.987
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.024
CYP 3A4 inhibitor : 0.107
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.052
SAscore : 2.998
Fsp : 0.935
MCE-18 : 2
NPscore : 0.545
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 : 0.529
H-HT : 0.022
DILI : 0.044
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.175
Skin Sensitization : 0.99
Carcinogencity : 0.008
Eye Corrosion : 0.878
Eye Irritation : 0.904
Respiratory Toxicity : 0.319
Bioconcentration Factor : 0.208
IGC50 : 7.648
LC50FM : 2.549
LC50DM : 6.414
NR-AR : 0.002
NR-AR-LBD: 0.001
NR-AhR : 0.007
NR-Aromatase : 0.016
NR-ER : 0.376
NR-ER-LBD : 0.104
NR-PPAR-gamma : 0.194
SR-ARE : 0.304
SR-ATAD5 : 0
SR-HSE : 0.675
SR-MMP : 0.006
SR-p53 : 0.002
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 : 2
EXCRETION
CL : 4.798
t1/2 : 0.006
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