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

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Chemoinformaics analysis of ELEMADIENOLIC-ACID


Physiochemical Properties
Molecular Weight 242.227 nRot 4
Heavy Atom Molecular Weight 228.115 nRig 9
Exact Molecular Weight 242.079 nRing 1
Solubility: LogS -0.662 nHRing 1
Solubility: LogP 0.369 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 6 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 32.5171
nHD 1 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.565
Synth 4.028
Natural Product Likeliness 2.196
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.264
CACO-2 -5.336
Distribution
MDCK 0.000154864
BBB 0.772
PPB 0.500689
VDSS 0.387
Metabolism
FU 0.54791
CYP1A2-inh 0.016
CYP1A2-sub 0.167
CYP2c19-inh 0.026
CYP2c19-sub 0.109
CYP2c9-inh 0.005
CYP2c9-sub 0.772
CYP2d6-inh 0.014
CYP2d6-sub 0.127
CYP3a4-inh 0.03
CYP3a4-sub 0.239
Excretion
CL 7.234
T12 0.914
Toxicity
hERG 0.005
Ames 0.037
ROA 0.094
SkinSen 0.899
Carcinogencity 0.87
EI 0.108
Respiratory 0.852
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.709158
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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