OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of AVENANTHRAMIDE


Physiochemical Properties
Molecular Weight 315.281 nRot 4
Heavy Atom Molecular Weight 302.177 nRig 15
Exact Molecular Weight 315.074 nRing 2
Solubility: LogS -3.346 nHRing 0
Solubility: LogP 2.202 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 5 APOL 41.3003
nHD 5 BPOL 15.3477
Medicinal Chemistry Properties
QED 0.334
Synth 2.179
Natural Product Likeliness 0.234
NR-PPAR-gamma 0.079
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.095
HIA 0.035
CACO-2 -5.908
Distribution
MDCK 0.00000614
BBB 0.02
PPB 0.964977
VDSS 0.326
Metabolism
FU 0.032677
CYP1A2-inh 0.129
CYP1A2-sub 0.052
CYP2c19-inh 0.08
CYP2c19-sub 0.039
CYP2c9-inh 0.449
CYP2c9-sub 0.284
CYP2d6-inh 0.039
CYP2d6-sub 0.152
CYP3a4-inh 0.117
CYP3a4-sub 0.038
Excretion
CL 8.553
T12 0.947
Toxicity
hERG 0.061
Ames 0.059
ROA 0.164
SkinSen 0.865
Carcinogencity 0.187
EI 0.25
Respiratory 0.678
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.828417
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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