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

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Chemoinformaics analysis of Deserpidine


Physiochemical Properties
Molecular Weight 578.662 nRot 7
Heavy Atom Molecular Weight 540.358 nRig 33
Exact Molecular Weight 578.263 nRing 6
Solubility: LogS -4.935 nHRing 3
Solubility: LogP 3.667 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 15
No. of Oxygen atom 8 No. of Arom Bond 16
nHA 9 APOL 87.3941
nHD 1 BPOL 52.5539
Medicinal Chemistry Properties
QED 0.414
Synth 4.263
Natural Product Likeliness 0.977
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.004
HIA 0.007
CACO-2 -4.988
Distribution
MDCK 0.000042
BBB 0.978
PPB 0.915552
VDSS 1.042
Metabolism
FU 0.094763
CYP1A2-inh 0.024
CYP1A2-sub 0.964
CYP2c19-inh 0.081
CYP2c19-sub 0.924
CYP2c9-inh 0.052
CYP2c9-sub 0.633
CYP2d6-inh 0.254
CYP2d6-sub 0.883
CYP3a4-inh 0.751
CYP3a4-sub 0.924
Excretion
CL 8.134
T12 0.282
Toxicity
hERG 0.628
Ames 0.02
ROA 0.78
SkinSen 0.026
Carcinogencity 0.037
EI 0.008
Respiratory 0.942
NR-Aromatase 0.381
Antiviral Prediction
Antiviral Yes
Prediction 0.897681
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A database of all the medicinal plants having PAN India presence.
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