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

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Chemoinformaics analysis of PROTOPLUMERICIN A


Physiochemical Properties
Molecular Weight 778.713 nRot 11
Heavy Atom Molecular Weight 736.377 nRig 37
Exact Molecular Weight 778.232 nRing 6
Solubility: LogS -1.117 nHRing 4
Solubility: LogP -0.487 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 97 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 55 No. of Aromatic Carbocycles 1
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 19 No. of Arom Bond 6
nHA 19 APOL 103.363
nHD 8 BPOL 58.6267
Medicinal Chemistry Properties
QED 0.048
Synth 6.219
Natural Product Likeliness 1.746
NR-PPAR-gamma 0.283
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.971
HIA 0.995
CACO-2 -6.077
Distribution
MDCK 0.000265263
BBB 0.19
PPB 0.392982
VDSS 0.374
Metabolism
FU 0.172231
CYP1A2-inh 0.002
CYP1A2-sub 0.029
CYP2c19-inh 0.012
CYP2c19-sub 0.087
CYP2c9-inh 0.001
CYP2c9-sub 0.07
CYP2d6-inh 0.002
CYP2d6-sub 0.095
CYP3a4-inh 0.095
CYP3a4-sub 0.18
Excretion
CL 1.373
T12 0.157
Toxicity
hERG 0.118
Ames 0.164
ROA 0.816
SkinSen 0.023
Carcinogencity 0.911
EI 0.002
Respiratory 0.768
NR-Aromatase 0.711
Antiviral Prediction
Antiviral Yes
Prediction 0.842988
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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