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

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Chemoinformaics analysis of Liguloxide


Physiochemical Properties
Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -4.721 nHRing 1
Solubility: LogP 4.924 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 0 BPOL 27.8194
Medicinal Chemistry Properties
QED 0.601
Synth 5.397
Natural Product Likeliness 3.415
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.05
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.683
Distribution
MDCK 0.0000236
BBB 0.06
PPB 0.967663
VDSS 1.429
Metabolism
FU 0.0217345
CYP1A2-inh 0.221
CYP1A2-sub 0.624
CYP2c19-inh 0.259
CYP2c19-sub 0.937
CYP2c9-inh 0.433
CYP2c9-sub 0.474
CYP2d6-inh 0.029
CYP2d6-sub 0.862
CYP3a4-inh 0.373
CYP3a4-sub 0.395
Excretion
CL 12.002
T12 0.194
Toxicity
hERG 0.096
Ames 0.01
ROA 0.073
SkinSen 0.749
Carcinogencity 0.31
EI 0.971
Respiratory 0.949
NR-Aromatase 0.177
Antiviral Prediction
Antiviral Yes
Prediction 0.860937
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A database of all the medicinal plants having PAN India presence.
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