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

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Chemoinformaics analysis of Dl-Limonene


Physiochemical Properties
Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -4.239 nHRing 0
Solubility: LogP 4.368 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.485
Synth 3.165
Natural Product Likeliness 2.359
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.003
CACO-2 -4.32
Distribution
MDCK 0.0000193
BBB 0.989
PPB 0.863817
VDSS 3.373
Metabolism
FU 0.0924445
CYP1A2-inh 0.678
CYP1A2-sub 0.652
CYP2c19-inh 0.223
CYP2c19-sub 0.834
CYP2c9-inh 0.06
CYP2c9-sub 0.804
CYP2d6-inh 0.02
CYP2d6-sub 0.874
CYP3a4-inh 0.057
CYP3a4-sub 0.253
Excretion
CL 11.517
T12 0.233
Toxicity
hERG 0.023
Ames 0.007
ROA 0.017
SkinSen 0.355
Carcinogencity 0.922
EI 0.981
Respiratory 0.216
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.938956
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A database of all the medicinal plants having PAN India presence.
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