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

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Chemoinformaics analysis of Longipinocarvone


Physiochemical Properties
Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 27
Exact Molecular Weight 218.167 nRing 3
Solubility: LogS -3.835 nHRing 0
Solubility: LogP 3.961 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
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 40.5214
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.402
Synth 4.928
Natural Product Likeliness 3.115
NR-PPAR-gamma 0.918
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.055
CACO-2 -5.345
Distribution
MDCK 0.0000189
BBB 0.613
PPB 0.953403
VDSS 0.616
Metabolism
FU 0.0496926
CYP1A2-inh 0.003
CYP1A2-sub 0.279
CYP2c19-inh 0.004
CYP2c19-sub 0.91
CYP2c9-inh 0.061
CYP2c9-sub 0.297
CYP2d6-inh 0.003
CYP2d6-sub 0.18
CYP3a4-inh 0.088
CYP3a4-sub 0.18
Excretion
CL 3.32
T12 0.052
Toxicity
hERG 0.002
Ames 0.032
ROA 0.14
SkinSen 0.012
Carcinogencity 0.042
EI 0.043
Respiratory 0.952
NR-Aromatase 0.918
Antiviral Prediction
Antiviral Yes
Prediction 0.894764
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A database of all the medicinal plants having PAN India presence.
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