| Sl. No. |
Plant Name |
Plant List having: Phenol, 2,4-bis(1,1-dimethylethyl) | 1 | Mikania micarantha |
|
Details of : Phenol, 2,4-bis(1,1-dimethylethyl)
Canonical Smiles : CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)CC2=CC=C(C=C2)S(=O)(=O)C
Inchi Key : GFKMGQYGOLGWQV-UHFFFAOYSA-N
IUPAC : 2,4-ditert-butyl-6-[(4-methylsulfonylphenyl)methyl]phenol
Pubchem ID : 362899
Smiles : CC(C)(C)c1cc(Cc2ccc(S(C)(=O)=O)cc2)c(O)c(C(C)(C)C)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 374.19
Volume : 401.016
Density : 0.933
nHA : 3
nHD : 1
nRot : 5
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.357
Stereo Centers : 0
TPSA : 54.37
logS : -5.346
logP: 5.269
logD7.4 : 3.905
ABSORPTION
Caco-2 Permeability : -5.545
MDCK Permeability : 0.0000187887
Pgp-inhibitor : 0.903
Pgp-substrate : 0.04
HIA : 0.628
F20% : 0.924
F30% : 0.924
DISTRIBUTION
PPB : 1.00161
VD : 0.836
BBB Penetration : 0.245
Fu : 0.0201508
METABOLISM
CYP 1A2 inhibitor : 0.243
CYP 1A2 substrate : 0.925
CYP 2C19 inhibitor : 0.861
CYP 2C19 substrate : 0.781
CYP 2C9 inhibitor : 0.777
CYP 2C9 substrate : 0.77
CYP 2D6 inhibitor : 0.699
CYP 2D6 substrate : 0.415
CYP 3A4 inhibitor : 0.583
CYP 3A4 substrate : 0.916
|
|
MEDICINAL CHEMISTRY
QED : 0.824
SAscore : 2.261
Fsp : 0.455
MCE-18 : 21
NPscore : -0.439
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.164
H-HT : 0.385
DILI : 0.951
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.202
FDAMDD : 0.931
Skin Sensitization : 0.059
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.086
Respiratory Toxicity : 0.032
Bioconcentration Factor : 1.39
IGC50 : 4.91
LC50FM : 5.557
LC50DM : 5.429
NR-AR : 0.002
NR-AR-LBD: 0.005
NR-AhR : 0.02
NR-Aromatase : 0.026
NR-ER : 0.049
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.157
SR-ARE : 0.628
SR-ATAD5 : 0
SR-HSE : 0.008
SR-MMP : 0.958
SR-p53 : 0.003
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 : 2
EXCRETION
CL : 0.894
t1/2 : 0.086
|
|