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

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Chemoinformaics analysis of GERAINIC-ACID


Physiochemical Properties
Molecular Weight 182.263 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 3
Exact Molecular Weight 182.131 nRing 0
Solubility: LogS -2.798 nHRing 0
Solubility: LogP 3.145 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 31.9763
nHD 0 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.379
Synth 2.545
Natural Product Likeliness 2.232
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.633
Pgp-sub 0.014
HIA 0.007
CACO-2 -4.4
Distribution
MDCK 0.000025
BBB 0.971
PPB 0.90993
VDSS 2.856
Metabolism
FU 0.134911
CYP1A2-inh 0.926
CYP1A2-sub 0.727
CYP2c19-inh 0.88
CYP2c19-sub 0.864
CYP2c9-inh 0.716
CYP2c9-sub 0.74
CYP2d6-inh 0.119
CYP2d6-sub 0.245
CYP3a4-inh 0.15
CYP3a4-sub 0.28
Excretion
CL 8.027
T12 0.777
Toxicity
hERG 0.019
Ames 0.003
ROA 0.011
SkinSen 0.947
Carcinogencity 0.074
EI 0.921
Respiratory 0.134
NR-Aromatase 0.016
Antiviral Prediction
Antiviral No
Prediction 0.827516
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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