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

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Chemoinformaics analysis of METHYL-RESERPATE


Physiochemical Properties
Molecular Weight 414.502 nRot 3
Heavy Atom Molecular Weight 384.262 nRig 26
Exact Molecular Weight 414.215 nRing 5
Solubility: LogS -2.511 nHRing 3
Solubility: LogP 2.364 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 60 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 5 No. of Arom Bond 10
nHA 6 APOL 64.6238
nHD 2 BPOL 38.4522
Medicinal Chemistry Properties
QED 0.75
Synth 4.172
Natural Product Likeliness 1.287
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.673
Pgp-sub 0.78
HIA 0.013
CACO-2 -4.923
Distribution
MDCK 0.000023
BBB 0.883
PPB 0.620563
VDSS 2.037
Metabolism
FU 0.313401
CYP1A2-inh 0.047
CYP1A2-sub 0.965
CYP2c19-inh 0.026
CYP2c19-sub 0.914
CYP2c9-inh 0.011
CYP2c9-sub 0.185
CYP2d6-inh 0.045
CYP2d6-sub 0.899
CYP3a4-inh 0.064
CYP3a4-sub 0.877
Excretion
CL 10.14
T12 0.173
Toxicity
hERG 0.837
Ames 0.059
ROA 0.732
SkinSen 0.039
Carcinogencity 0.05
EI 0.011
Respiratory 0.971
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.689649
OSADHI

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