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

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Chemoinformaics analysis of ALPHA-MUUROLENE


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.738 nHRing 0
Solubility: LogP 5.562 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.548
Synth 3.925
Natural Product Likeliness 2.981
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.006
CACO-2 -4.354
Distribution
MDCK 0.0000116
BBB 0.524
PPB 0.975785
VDSS 5.964
Metabolism
FU 0.028206
CYP1A2-inh 0.386
CYP1A2-sub 0.588
CYP2c19-inh 0.324
CYP2c19-sub 0.928
CYP2c9-inh 0.592
CYP2c9-sub 0.597
CYP2d6-inh 0.021
CYP2d6-sub 0.278
CYP3a4-inh 0.391
CYP3a4-sub 0.532
Excretion
CL 13.464
T12 0.048
Toxicity
hERG 0.029
Ames 0.02
ROA 0.149
SkinSen 0.056
Carcinogencity 0.197
EI 0.2
Respiratory 0.079
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.905931
OSADHI

A database of all the medicinal plants having PAN India presence.
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