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

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Chemoinformaics analysis of PROCERANOLIDE


Physiochemical Properties
Molecular Weight 470.562 nRot 3
Heavy Atom Molecular Weight 436.29 nRig 28
Exact Molecular Weight 470.23 nRing 5
Solubility: LogS -4.736 nHRing 2
Solubility: LogP 3.201 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 73.375
nHD 1 BPOL 41.921
Medicinal Chemistry Properties
QED 0.523
Synth 5.711
Natural Product Likeliness 2.993
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.94
Pgp-sub 0.392
HIA 0.046
CACO-2 -5.022
Distribution
MDCK 0.0000623
BBB 0.456
PPB 0.859525
VDSS 2.511
Metabolism
FU 0.161996
CYP1A2-inh 0.006
CYP1A2-sub 0.127
CYP2c19-inh 0.18
CYP2c19-sub 0.643
CYP2c9-inh 0.64
CYP2c9-sub 0.097
CYP2d6-inh 0.003
CYP2d6-sub 0.209
CYP3a4-inh 0.715
CYP3a4-sub 0.657
Excretion
CL 15.703
T12 0.074
Toxicity
hERG 0.003
Ames 0.024
ROA 0.992
SkinSen 0.026
Carcinogencity 0.565
EI 0.064
Respiratory 0.982
NR-Aromatase 0.057
Antiviral Prediction
Antiviral Yes
Prediction 0.786059
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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