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

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Chemoinformaics analysis of isobehenic-acid


Physiochemical Properties
Molecular Weight 594.522 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 16
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -2.87 nHRing 3
Solubility: LogP -1.493 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 10 BPOL 37.9082
Medicinal Chemistry Properties
QED 0.59
Synth 3.105
Natural Product Likeliness 0.728
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.024
CACO-2 -6.002
Distribution
MDCK 0.00000315
BBB 0.418
PPB 0.231789
VDSS 1.086
Metabolism
FU 0.722893
CYP1A2-inh 0.067
CYP1A2-sub 0.225
CYP2c19-inh 0.076
CYP2c19-sub 0.055
CYP2c9-inh 0.013
CYP2c9-sub 0.718
CYP2d6-inh 0.02
CYP2d6-sub 0.779
CYP3a4-inh 0.01
CYP3a4-sub 0.03
Excretion
CL 6.098
T12 0.885
Toxicity
hERG 0.035
Ames 0.01
ROA 0.762
SkinSen 0.605
Carcinogencity 0.188
EI 0.024
Respiratory 0.746
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.845801
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A database of all the medicinal plants having PAN India presence.
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