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

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Chemoinformaics analysis of GERANIIN


Physiochemical Properties
Molecular Weight 952.648 nRot 2
Heavy Atom Molecular Weight 924.424 nRig 59
Exact Molecular Weight 952.082 nRing 9
Solubility: LogS -1.94 nHRing 4
Solubility: LogP 1.541 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 96 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 68 No. of Aromatic Carbocycles 4
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 27 No. of Arom Bond 24
nHA 27 APOL 108.794
nHD 14 BPOL 45.4498
Medicinal Chemistry Properties
QED 0.05
Synth 7.546
Natural Product Likeliness 1.271
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.371
Pgp-sub 0.014
HIA 0.998
CACO-2 -7.098
Distribution
MDCK 0.0000111
BBB 0.002
PPB 0.824424
VDSS 0.414
Metabolism
FU 0.399122
CYP1A2-inh 0.043
CYP1A2-sub 0.004
CYP2c19-inh 0.01
CYP2c19-sub 0.022
CYP2c9-inh 0.487
CYP2c9-sub 0.012
CYP2d6-inh 0
CYP2d6-sub 0.056
CYP3a4-inh 0.018
CYP3a4-sub 0.024
Excretion
CL 4.294
T12 0.893
Toxicity
hERG 0.021
Ames 0.091
ROA 0
SkinSen 0.843
Carcinogencity 0.01
EI 0.854
Respiratory 0.004
NR-Aromatase 0.253
Antiviral Prediction
Antiviral Yes
Prediction 0.769765
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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