| Sl. No. |
Plant Name |
Plant List having: 6,7-dimethyl heptacosane | 1 | Stellaria media |
|
Details of : 6,7-dimethyl heptacosane
Canonical Smiles : CC(CCCCC)C(CCCCCCCCCCCCCCCCCCCC)C
Inchi Key : FMDWIRXHQCMSIR-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : CCCCCCCCCCCCCCCCCCCCC(C)C(C)CCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 408.47
Volume : 510.14
Density : 0.801
nHA : 0
nHD : 0
nRot : 24
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 2
TPSA : 0
logS : -8.003
logP: 12.88
logD7.4 : 5.943
ABSORPTION
Caco-2 Permeability : -5.171
MDCK Permeability : 0.00000319999
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.247
F30% : 1
DISTRIBUTION
PPB : 1.01275
VD : 5.063
BBB Penetration : 0.008
Fu : 0.00788909
METABOLISM
CYP 1A2 inhibitor : 0.041
CYP 1A2 substrate : 0.15
CYP 2C19 inhibitor : 0.107
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.014
CYP 3A4 inhibitor : 0.194
CYP 3A4 substrate : 0.041
|
|
MEDICINAL CHEMISTRY
QED : 0.139
SAscore : 2.428
Fsp : 1
MCE-18 : 2
NPscore : 0.355
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.403
H-HT : 0.005
DILI : 0.656
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.028
Skin Sensitization : 0.973
Carcinogencity : 0.013
Eye Corrosion : 0.995
Eye Irritation : 0.929
Respiratory Toxicity : 0.122
Bioconcentration Factor : 1.213
IGC50 : 6.539
LC50FM : 5.204
LC50DM : 6.427
NR-AR : 0.011
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.084
NR-ER : 0.342
NR-ER-LBD : 0.279
NR-PPAR-gamma : 0.015
SR-ARE : 0.149
SR-ATAD5 : 0.001
SR-HSE : 0.191
SR-MMP : 0.011
SR-p53 : 0.002
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 : 4.724
t1/2 : 0.006
|
|