|
Details of : Heptacosanol
Canonical Smiles : Ccccccccccccccccccccccccccco
Inchi Key : Ulczgkyhryjxau-Uhfffaoysa-N
IUPAC : Heptacosan-1-Ol
Pubchem ID : 74822
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 396.43
Volume : 484.338
Density : 0.818
nHA : 1
nHD : 1
nRot : 25
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.401
logP: 11.49
logD7.4 : 4.515
ABSORPTION
Caco-2 Permeability : -5.27
MDCK Permeability : 0.00000359572
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.04
F30% : 0.999
DISTRIBUTION
PPB : 0.983921
VD : 4.377
BBB Penetration : 0.004
Fu : 0.0100628
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.137
CYP 2C19 inhibitor : 0.111
CYP 2C19 substrate : 0.045
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.971
CYP 2D6 inhibitor : 0.102
CYP 2D6 substrate : 0.015
CYP 3A4 inhibitor : 0.138
CYP 3A4 substrate : 0.013
|
|
MEDICINAL CHEMISTRY
QED : 0.152
SAscore : 1.486
Fsp : 1
MCE-18 : 0
NPscore : 0.268
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 : 0.51
H-HT : 0.006
DILI : 0.208
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.018
Skin Sensitization : 0.978
Carcinogencity : 0.019
Eye Corrosion : 0.996
Eye Irritation : 0.916
Respiratory Toxicity : 0.351
Bioconcentration Factor : 1.214
IGC50 : 6.53
LC50FM : 5.19
LC50DM : 6.058
NR-AR : 0.011
NR-AR-LBD: 0.001
NR-AhR : 0.01
NR-Aromatase : 0.134
NR-ER : 0.361
NR-ER-LBD : 0.19
NR-PPAR-gamma : 0.189
SR-ARE : 0.328
SR-ATAD5 : 0.002
SR-HSE : 0.636
SR-MMP : 0.027
SR-p53 : 0.009
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 : 4.901
t1/2 : 0.02
|
|