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

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Chemoinformaics analysis of PROTOCHLOROPHYLLIDE


Physiochemical Properties
Molecular Weight 612.969 nRot 6
Heavy Atom Molecular Weight 580.713 nRig 36
Exact Molecular Weight 612.222 nRing 6
Solubility: LogS -3.906 nHRing 5
Solubility: LogP 5.665 No. of Aliphatic Rings 3
Acid Count 3 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 3
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 20
No. of Oxygen atom 5 No. of Arom Bond 22
nHA 6 APOL 98.7974
nHD 1 BPOL 41.0026
Medicinal Chemistry Properties
QED 0.183
Synth 7.043
Natural Product Likeliness 0.396
NR-PPAR-gamma 0.414
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.793
Pgp-sub 0.941
HIA 0.054
CACO-2 -5.828
Distribution
MDCK 0.00001
BBB 0.005
PPB 1.00539
VDSS 0.159
Metabolism
FU 0.0125164
CYP1A2-inh 0.848
CYP1A2-sub 0.955
CYP2c19-inh 0.158
CYP2c19-sub 0.258
CYP2c9-inh 0.898
CYP2c9-sub 0.276
CYP2d6-inh 0.054
CYP2d6-sub 0.249
CYP3a4-inh 0.348
CYP3a4-sub 0.779
Excretion
CL 1.285
T12 0.08
Toxicity
hERG 0.66
Ames 0.877
ROA 0.933
SkinSen 0.944
Carcinogencity 0.678
EI 0.006
Respiratory 0.983
NR-Aromatase 0.963
Antiviral Prediction
Antiviral Yes
Prediction 0.584822
OSADHI

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