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

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Chemoinformaics analysis of RHAPONTIN


Physiochemical Properties
Molecular Weight 420.414 nRot 6
Heavy Atom Molecular Weight 396.222 nRig 19
Exact Molecular Weight 420.142 nRing 3
Solubility: LogS -2.106 nHRing 1
Solubility: LogP 1.038 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 58.291
nHD 6 BPOL 29.285
Medicinal Chemistry Properties
QED 0.366
Synth 3.763
Natural Product Likeliness 1.757
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.796
HIA 0.823
CACO-2 -5.998
Distribution
MDCK 0.0000206
BBB 0.598
PPB 0.972204
VDSS 0.706
Metabolism
FU 0.028219
CYP1A2-inh 0.088
CYP1A2-sub 0.091
CYP2c19-inh 0.018
CYP2c19-sub 0.12
CYP2c9-inh 0.003
CYP2c9-sub 0.621
CYP2d6-inh 0.019
CYP2d6-sub 0.754
CYP3a4-inh 0.083
CYP3a4-sub 0.038
Excretion
CL 9.874
T12 0.723
Toxicity
hERG 0.158
Ames 0.391
ROA 0.053
SkinSen 0.646
Carcinogencity 0.329
EI 0.01
Respiratory 0.222
NR-Aromatase 0.357
Antiviral Prediction
Antiviral Yes
Prediction 0.61266
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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