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

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Chemoinformaics analysis of ANNONIN-I


Physiochemical Properties
Molecular Weight 622.928 nRot 25
Heavy Atom Molecular Weight 556.4 nRig 15
Exact Molecular Weight 622.481 nRing 3
Solubility: LogS -4.638 nHRing 3
Solubility: LogP 8.43 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 111.412
nHD 3 BPOL 72.2877
Medicinal Chemistry Properties
QED 0.081
Synth 4.682
Natural Product Likeliness 1.103
NR-PPAR-gamma 0.945
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.046
HIA 0.061
CACO-2 -5.229
Distribution
MDCK 0.0000133
BBB 0.007
PPB 0.961541
VDSS 1.191
Metabolism
FU 0.0216521
CYP1A2-inh 0.01
CYP1A2-sub 0.375
CYP2c19-inh 0.051
CYP2c19-sub 0.058
CYP2c9-inh 0.045
CYP2c9-sub 0.952
CYP2d6-inh 0.015
CYP2d6-sub 0.339
CYP3a4-inh 0.115
CYP3a4-sub 0.022
Excretion
CL 7.726
T12 0.043
Toxicity
hERG 0.03
Ames 0.066
ROA 0.242
SkinSen 0.968
Carcinogencity 0.019
EI 0.009
Respiratory 0.443
NR-Aromatase 0.891
Antiviral Prediction
Antiviral No
Prediction 0.700518
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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