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

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Chemoinformaics analysis of RESINIFERATOXIN


Physiochemical Properties
Molecular Weight 628.718 nRot 8
Heavy Atom Molecular Weight 588.398 nRig 37
Exact Molecular Weight 628.267 nRing 7
Solubility: LogS -5.213 nHRing 2
Solubility: LogP 4.36 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 86 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 3 No. Saturated Carbocycles 1
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 95.6797
nHD 2 BPOL 50.5443
Medicinal Chemistry Properties
QED 0.315
Synth 6.013
Natural Product Likeliness 2.44
NR-PPAR-gamma 0.657
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.037
CACO-2 -4.848
Distribution
MDCK 0.0000237
BBB 0.533
PPB 0.95482
VDSS 1.123
Metabolism
FU 0.0184451
CYP1A2-inh 0.014
CYP1A2-sub 0.911
CYP2c19-inh 0.833
CYP2c19-sub 0.827
CYP2c9-inh 0.913
CYP2c9-sub 0.299
CYP2d6-inh 0.103
CYP2d6-sub 0.482
CYP3a4-inh 0.944
CYP3a4-sub 0.919
Excretion
CL 19.252
T12 0.134
Toxicity
hERG 0.1
Ames 0.79
ROA 0.954
SkinSen 0.094
Carcinogencity 0.844
EI 0.006
Respiratory 0.964
NR-Aromatase 0.911
Antiviral Prediction
Antiviral Yes
Prediction 0.894088
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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