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

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Chemoinformaics analysis of PUNICACORTEIN-C


Physiochemical Properties
Molecular Weight 1084.72 nRot 1
Heavy Atom Molecular Weight 1056.5 nRig 70
Exact Molecular Weight 1084.07 nRing 12
Solubility: LogS -7.227 nHRing 6
Solubility: LogP 0.687 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 106 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 78 No. of Aromatic Carbocycles 6
nHetero 30 No. of Aromatic Hetero Cycles 2
nBridge Head 10 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 48 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 40
No. of Oxygen atom 30 No. of Arom Bond 43
nHA 30 APOL 122.89
nHD 18 BPOL 43.7138
Medicinal Chemistry Properties
QED 0.026
Synth 5.775
Natural Product Likeliness 1.118
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.042
Pgp-sub 0.044
HIA 1
CACO-2 -6.816
Distribution
MDCK 0.00000219
BBB 0
PPB 0.738121
VDSS 0.315
Metabolism
FU 1.02614
CYP1A2-inh 0.002
CYP1A2-sub 0.011
CYP2c19-inh 0.002
CYP2c19-sub 0.017
CYP2c9-inh 0.166
CYP2c9-sub 0.013
CYP2d6-inh 0
CYP2d6-sub 0.036
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL -0.583
T12 0.822
Toxicity
hERG 0.001
Ames 0.043
ROA 0
SkinSen 0.916
Carcinogencity 0.001
EI 0.889
Respiratory 0
NR-Aromatase 0.276
Antiviral Prediction
Antiviral Yes
Prediction 0.698614
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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