| Sl. No. |
Plant Name |
Plant List having: 12β-hydroxy-pregn-4,16- diene-3,20-dione | 1 | Gelsemium elegans |
|
Details of : 12β-hydroxy-pregn-4,16- diene-3,20-dione
Canonical Smiles : CC(=O)C1=CCC2C1(C(CC3C2CCC4=CC(=O)CCC34C)O)C
Inchi Key : ZTDAXWJYRPVTPO-GGLFOPPFSA-N
IUPAC : (8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 155941
Smiles : CC(=O)C1=CCC2C3CC=C4CC(=O)CCC4(C)C3CC(O)C12C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.2
Volume : 353.371
Density : 0.929
nHA : 3
nHD : 1
nRot : 1
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 22
Flexibility : 0.045
Stereo Centers : 6
TPSA : 54.37
logS : -4.102
logP: 2.402
logD7.4 : 2.408
ABSORPTION
Caco-2 Permeability : -4.699
MDCK Permeability : 0.0000262385
Pgp-inhibitor : 0.926
Pgp-substrate : 0.003
HIA : 0.281
F20% : 0.12
F30% : 0.017
DISTRIBUTION
PPB : 0.8312
VD : 0.813
BBB Penetration : 0.973
Fu : 0.1525
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.468
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.795
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.5
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.54
CYP 3A4 inhibitor : 0.179
CYP 3A4 substrate : 0.503
|
|
MEDICINAL CHEMISTRY
QED : 0.748
SAscore : 4.535
Fsp : 0.714
MCE-18 : 69.333
NPscore : 2.902
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.145
DILI : 0.073
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.141
FDAMDD : 0.798
Skin Sensitization : 0.051
Carcinogencity : 0.888
Eye Corrosion : 0.003
Eye Irritation : 0.019
Respiratory Toxicity : 0.92
Bioconcentration Factor : 0.338
IGC50 : 2.529
LC50FM : 2.876
LC50DM : 4.142
NR-AR : 0.089
NR-AR-LBD: 0.149
NR-AhR : 0.011
NR-Aromatase : 0.07
NR-ER : 0.099
NR-ER-LBD : 0.733
NR-PPAR-gamma : 0.813
SR-ARE : 0.576
SR-ATAD5 : 0.016
SR-HSE : 0.203
SR-MMP : 0.929
SR-p53 : 0.255
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.36
t1/2 : 0.585
|
|