|
Details of : 37-hydroxy-hentetracontan-19-one
Canonical Smiles : OC(CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)=O)CCCC
Inchi Key : RLIHDGZNQZZBQO-UHFFFAOYSA-N
IUPAC :
Pubchem ID : opsin
Smiles : CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCC(O)CCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 606.63
Volume : 732.636
Density : 0.828
nHA : 2
nHD : 1
nRot : 38
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 38
Stereo Centers : 1
TPSA : 37.3
logS : -7.592
logP: 14.858
logD7.4 : 5.684
ABSORPTION
Caco-2 Permeability : -5.567
MDCK Permeability : 0.00000148867
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.006
F20% : 0.776
F30% : 1
DISTRIBUTION
PPB : 1.01189
VD : 3.077
BBB Penetration : 0
Fu : 0.00405287
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.106
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.039
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.986
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.012
CYP 3A4 inhibitor : 0.105
CYP 3A4 substrate : 0.004
|
|
MEDICINAL CHEMISTRY
QED : 0.071
SAscore : 2.666
Fsp : 0.976
MCE-18 : 2
NPscore : 0.441
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 : 0.708
H-HT : 0.024
DILI : 0.066
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.085
Skin Sensitization : 0.981
Carcinogencity : 0.008
Eye Corrosion : 0.827
Eye Irritation : 0.9
Respiratory Toxicity : 0.531
Bioconcentration Factor : 0.312
IGC50 : 7.323
LC50FM : 2.92
LC50DM : 6.422
NR-AR : 0.006
NR-AR-LBD: 0.001
NR-AhR : 0.008
NR-Aromatase : 0.037
NR-ER : 0.38
NR-ER-LBD : 0.08
NR-PPAR-gamma : 0.356
SR-ARE : 0.283
SR-ATAD5 : 0
SR-HSE : 0.416
SR-MMP : 0.008
SR-p53 : 0.003
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 : 5.034
t1/2 : 0.014
|
|