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

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Chemoinformaics analysis of Protochlorophyll a


Physiochemical Properties
Molecular Weight 891.493 nRot 20
Heavy Atom Molecular Weight 820.933 nRig 37
Exact Molecular Weight 890.52 nRing 6
Solubility: LogS -6.338 nHRing 5
Solubility: LogP 11.536 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 135 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 55 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 5
No. of Oxygen atom 5 No. of Arom Bond 5
nHA 8 APOL 157.536
nHD 0 BPOL 80.8605
Medicinal Chemistry Properties
QED 0.059
Synth 7.719
Natural Product Likeliness 0.732
NR-PPAR-gamma 0.308
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.994
HIA 0.067
CACO-2 -5.707
Distribution
MDCK 0.00000877
BBB 0.02
PPB 1.03723
VDSS 3.908
Metabolism
FU 0.00455704
CYP1A2-inh 0.763
CYP1A2-sub 0.185
CYP2c19-inh 0.799
CYP2c19-sub 0.822
CYP2c9-inh 0.981
CYP2c9-sub 0.768
CYP2d6-inh 0.791
CYP2d6-sub 0.038
CYP3a4-inh 0.731
CYP3a4-sub 0.905
Excretion
CL 2.292
T12 0.013
Toxicity
hERG 0.738
Ames 0.877
ROA 0.907
SkinSen 0.976
Carcinogencity 0.76
EI 0.007
Respiratory 0.984
NR-Aromatase 0.993
Antiviral Prediction
Antiviral Yes
Prediction 0.5987
OSADHI

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