| Sl. No. |
Plant Name |
Plant List having: Phenol,2,4-Bis (1,1-Dimethylethyl)- | 1 | Rhus semialata |
|
Details of : Phenol,2,4-Bis (1,1-Dimethylethyl)-
Canonical Smiles : Cc1=Cc(=Cc(=C1O)C(C)(C)C)C(C)(C)C
Inchi Key : Zzzrzbipckqdqr-Uhfffaoysa-N
IUPAC : 2,4-Ditert-Butyl-6-Methylphenol
Pubchem ID : 69224
Smiles : Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 260.321
Density : 0.846
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 20.23
logS : -4.9
logP: 5.062
logD7.4 : 4.226
ABSORPTION
Caco-2 Permeability : -5.215
MDCK Permeability : 0.00000971292
Pgp-inhibitor : 0.454
Pgp-substrate : 0.005
HIA : 0.914
F20% : 0.998
F30% : 0.997
DISTRIBUTION
PPB : 0.993698
VD : 5.041
BBB Penetration : 0.348
Fu : 0.0411641
METABOLISM
CYP 1A2 inhibitor : 0.709
CYP 1A2 substrate : 0.948
CYP 2C19 inhibitor : 0.657
CYP 2C19 substrate : 0.871
CYP 2C9 inhibitor : 0.475
CYP 2C9 substrate : 0.806
CYP 2D6 inhibitor : 0.77
CYP 2D6 substrate : 0.876
CYP 3A4 inhibitor : 0.415
CYP 3A4 substrate : 0.684
|
|
MEDICINAL CHEMISTRY
QED : 0.691
SAscore : 2.121
Fsp : 0.6
MCE-18 : 13
NPscore : -0.104
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.043
DILI : 0.036
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.099
FDAMDD : 0.892
Skin Sensitization : 0.841
Carcinogencity : 0.028
Eye Corrosion : 0.924
Eye Irritation : 0.972
Respiratory Toxicity : 0.519
Bioconcentration Factor : 2.853
IGC50 : 4.871
LC50FM : 5.475
LC50DM : 5.779
NR-AR : 0.002
NR-AR-LBD: 0.004
NR-AhR : 0.004
NR-Aromatase : 0.037
NR-ER : 0.325
NR-ER-LBD : 0.068
NR-PPAR-gamma : 0.778
SR-ARE : 0.199
SR-ATAD5 : 0.001
SR-HSE : 0.116
SR-MMP : 0.944
SR-p53 : 0.025
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.82
t1/2 : 0.286
|
|