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

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Chemoinformaics analysis of PUNICACORTEIN-D


Physiochemical Properties
Molecular Weight 990.744 nRot 1
Heavy Atom Molecular Weight 960.504 nRig 67
Exact Molecular Weight 990.113 nRing 12
Solubility: LogS -4.241 nHRing 6
Solubility: LogP 3.852 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 102 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 72 No. of Aromatic Carbocycles 6
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 10 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 24 No. of Arom Bond 42
nHA 24 APOL 119.412
nHD 14 BPOL 43.9842
Medicinal Chemistry Properties
QED 0.062
Synth 7.714
Natural Product Likeliness 0.926
NR-PPAR-gamma 0.352
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.319
Pgp-sub 0.001
HIA 1
CACO-2 -6.999
Distribution
MDCK 0.00000308
BBB 0
PPB 0.901992
VDSS 0.189
Metabolism
FU 0.701142
CYP1A2-inh 0.247
CYP1A2-sub 0.01
CYP2c19-inh 0.006
CYP2c19-sub 0.021
CYP2c9-inh 0.249
CYP2c9-sub 0.017
CYP2d6-inh 0.001
CYP2d6-sub 0.072
CYP3a4-inh 0.004
CYP3a4-sub 0.001
Excretion
CL 7.762
T12 0.862
Toxicity
hERG 0.002
Ames 0.058
ROA 0.002
SkinSen 0.881
Carcinogencity 0.011
EI 0.892
Respiratory 0
NR-Aromatase 0.481
Antiviral Prediction
Antiviral Yes
Prediction 0.707808
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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