| Sl. No. |
Plant Name |
Plant List having: 4H-1,3,2-Dioxaborin, 6-Ethenyl-2Ethyl-4-Methyl-4-(2-methylpropyl)- | 1 | Rhus semialata |
|
Details of : 4H-1,3,2-Dioxaborin, 6-Ethenyl-2Ethyl-4-Methyl-4-(2-methylpropyl)-
Canonical Smiles : B1(OC(=CC(O1)(C)CC(C)C)C=C)CC
Inchi Key : ISPMRUVDUZNELL-UHFFFAOYSA-N
IUPAC : 6-ethenyl-2-ethyl-4-methyl-4-(2-methylpropyl)-1,3,2-dioxaborinine
Pubchem ID : 592079
Smiles : C=CC1=CC(C)(CC(C)C)OB(CC)O1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.16
Volume : 29648000
Density : 0
nHA : 2
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 1
TPSA : 18.46
logS : -3.116
logP: 3.133
logD7.4 : 3.289
ABSORPTION
Caco-2 Permeability : -4.518
MDCK Permeability : 0.0000249213
Pgp-inhibitor : 0.065
Pgp-substrate : 0.501
HIA : 0.014
F20% : 0.355
F30% : 0.795
DISTRIBUTION
PPB : 0.590719
VD : 1.213
BBB Penetration : 0.969
Fu : 0.365583
METABOLISM
CYP 1A2 inhibitor : 0.369
CYP 1A2 substrate : 0.541
CYP 2C19 inhibitor : 0.237
CYP 2C19 substrate : 0.942
CYP 2C9 inhibitor : 0.361
CYP 2C9 substrate : 0.906
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.774
CYP 3A4 inhibitor : 0.529
CYP 3A4 substrate : 0.282
|
|
MEDICINAL CHEMISTRY
QED : 0.659
SAscore : 4.739
Fsp : 0.667
MCE-18 : 18.9
NPscore : 1.03
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.97
DILI : 0.843
AMES Toxicity : 0.176
Rat Oral Acute Toxicity : 0.04
FDAMDD : 0.724
Skin Sensitization : 0.953
Carcinogencity : 0.955
Eye Corrosion : 0.977
Eye Irritation : 0.989
Respiratory Toxicity : 0.418
Bioconcentration Factor : 2.218
IGC50 : 3.136
LC50FM : 4.242
LC50DM : 4.774
NR-AR : 0.003
NR-AR-LBD: 0.067
NR-AhR : 0.013
NR-Aromatase : 0.424
NR-ER : 0.154
NR-ER-LBD : 0.453
NR-PPAR-gamma : 0.908
SR-ARE : 0.764
SR-ATAD5 : 0.528
SR-HSE : 0.952
SR-MMP : 0.507
SR-p53 : 0.914
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.816
t1/2 : 0.555
|
|