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

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Chemoinformaics analysis of Isobisabolene


Physiochemical Properties
Molecular Weight 204.357 nRot 4
Heavy Atom Molecular Weight 180.165 nRig 9
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -5.037 nHRing 0
Solubility: LogP 5.361 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
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 0.563
Synth 3.177
Natural Product Likeliness 2.56
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.885
Pgp-sub 0
HIA 0.002
CACO-2 -4.562
Distribution
MDCK 0.0000115
BBB 0.979
PPB 0.941632
VDSS 2.36
Metabolism
FU 0.0189902
CYP1A2-inh 0.415
CYP1A2-sub 0.652
CYP2c19-inh 0.228
CYP2c19-sub 0.572
CYP2c9-inh 0.152
CYP2c9-sub 0.81
CYP2d6-inh 0.049
CYP2d6-sub 0.856
CYP3a4-inh 0.081
CYP3a4-sub 0.232
Excretion
CL 8.603
T12 0.084
Toxicity
hERG 0.029
Ames 0.008
ROA 0.022
SkinSen 0.131
Carcinogencity 0.548
EI 0.927
Respiratory 0.028
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.79414
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A database of all the medicinal plants having PAN India presence.
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