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

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Chemoinformaics analysis of RHAPONTIGENIN


Physiochemical Properties
Molecular Weight 258.273 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 13
Exact Molecular Weight 258.089 nRing 2
Solubility: LogS -2.574 nHRing 0
Solubility: LogP 2.9 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 37.5931
nHD 3 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.74
Synth 2.203
Natural Product Likeliness 0.881
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.107
Pgp-sub 0.67
HIA 0.011
CACO-2 -4.99
Distribution
MDCK 0.0000148
BBB 0.031
PPB 0.979644
VDSS 0.611
Metabolism
FU 0.017136
CYP1A2-inh 0.975
CYP1A2-sub 0.868
CYP2c19-inh 0.162
CYP2c19-sub 0.061
CYP2c9-inh 0.321
CYP2c9-sub 0.939
CYP2d6-inh 0.505
CYP2d6-sub 0.924
CYP3a4-inh 0.91
CYP3a4-sub 0.159
Excretion
CL 13.949
T12 0.921
Toxicity
hERG 0.104
Ames 0.118
ROA 0.219
SkinSen 0.959
Carcinogencity 0.213
EI 0.932
Respiratory 0.729
NR-Aromatase 0.354
Antiviral Prediction
Antiviral No
Prediction 0.789554
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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