| Sl. No. |
Plant Name |
Plant List having: 9-Acetamido-3,4-Dihydropyrido-(3,4-B)-Indole | 1 | Adhatoda vasica |
|
Details of : 9-Acetamido-3,4-Dihydropyrido-(3,4-B)-Indole
Canonical Smiles : CC(=O)NN1C2=CC=CC=C2C3=C1C=NCC3
Inchi Key : FVMCPUZPRPEVAD-UHFFFAOYSA-N
IUPAC : N-(3,4-dihydropyrido[3,4-b]indol-9-yl)acetamide
Pubchem ID : 154700649
Smiles : CC(=O)Nn1c2c(c3ccccc31)CCN=C2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 227.11
Volume : 233.697
Density : 0.972
nHA : 4
nHD : 1
nRot : 2
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 0
TPSA : 46.39
logS : -3.419
logP: 2.247
logD7.4 : 2.079
ABSORPTION
Caco-2 Permeability : -4.972
MDCK Permeability : 0.0000202079
Pgp-inhibitor : 0.003
Pgp-substrate : 0.982
HIA : 0.01
F20% : 0.987
F30% : 0.997
DISTRIBUTION
PPB : 0.865884
VD : 1.487
BBB Penetration : 0.947
Fu : 0.19644
METABOLISM
CYP 1A2 inhibitor : 0.941
CYP 1A2 substrate : 0.96
CYP 2C19 inhibitor : 0.133
CYP 2C19 substrate : 0.701
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.563
CYP 2D6 inhibitor : 0.073
CYP 2D6 substrate : 0.859
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.569
|
|
MEDICINAL CHEMISTRY
QED : 0.792
SAscore : 3.086
Fsp : 0.231
MCE-18 : 33.75
NPscore : -0.087
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.222
DILI : 0.248
AMES Toxicity : 0.944
Rat Oral Acute Toxicity : 0.13
FDAMDD : 0.966
Skin Sensitization : 0.14
Carcinogencity : 0.967
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.862
Bioconcentration Factor : 0.643
IGC50 : 3.056
LC50FM : 4.413
LC50DM : 3.91
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.698
NR-Aromatase : 0.006
NR-ER : 0.121
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.006
SR-ARE : 0.067
SR-ATAD5 : 0.006
SR-HSE : 0.009
SR-MMP : 0.02
SR-p53 : 0.088
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.755
t1/2 : 0.877
|
|