| Sl. No. |
Plant Name |
Plant List having: 2α,3α-dihydroxyoleana-5,12-dien-28-oicacid | 1 | Vitex negundo |
|
Details of : 2α,3α-dihydroxyoleana-5,12-dien-28-oicacid
Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
Inchi Key : KNEXUHUBWRLDNK-MKLORTINSA-N
IUPAC : (4aS,6aS,6aS,6bR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Pubchem ID : 44576059
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5=CCC43C)C2C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.34
Volume : 511.905
Density : 0.919
nHA : 4
nHD : 3
nRot : 1
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 8
TPSA : 77.76
logS : -3.934
logP: 5.646
logD7.4 : 5.142
ABSORPTION
Caco-2 Permeability : -5.293
MDCK Permeability : 0.000015618
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.034
F20% : 0.456
F30% : 0.014
DISTRIBUTION
PPB : 0.973365
VD : 0.728
BBB Penetration : 0.606
Fu : 0.0509949
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.514
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0.094
CYP 2C9 substrate : 0.874
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.171
CYP 3A4 inhibitor : 0.166
CYP 3A4 substrate : 0.19
|
|
MEDICINAL CHEMISTRY
QED : 0.403
SAscore : 5.049
Fsp : 0.833
MCE-18 : 106.182
NPscore : 3.332
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.225
DILI : 0.022
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.188
FDAMDD : 0.165
Skin Sensitization : 0.004
Carcinogencity : 0.435
Eye Corrosion : 0.003
Eye Irritation : 0.06
Respiratory Toxicity : 0.955
Bioconcentration Factor : 1.11
IGC50 : 3.53
LC50FM : 4.082
LC50DM : 5.31
NR-AR : 0.021
NR-AR-LBD: 0.02
NR-AhR : 0.001
NR-Aromatase : 0.919
NR-ER : 0.094
NR-ER-LBD : 0.31
NR-PPAR-gamma : 0.957
SR-ARE : 0.778
SR-ATAD5 : 0.012
SR-HSE : 0.514
SR-MMP : 0.967
SR-p53 : 0.244
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 : 1.187
t1/2 : 0.014
|
|