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

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Chemoinformaics analysis of PEGANETIN


Physiochemical Properties
Molecular Weight 958.869 nRot 14
Heavy Atom Molecular Weight 904.437 nRig 43
Exact Molecular Weight 958.295 nRing 7
Solubility: LogS -1.964 nHRing 5
Solubility: LogP -1.318 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 121 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 67 No. of Aromatic Carbocycles 2
nHetero 25 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 4
No. of Carbon atom 42 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 25 No. of Arom Bond 17
nHA 25 APOL 126.197
nHD 12 BPOL 75.0052
Medicinal Chemistry Properties
QED 0.068
Synth 5.919
Natural Product Likeliness 1.521
NR-PPAR-gamma 0.82
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.997
HIA 1
CACO-2 -6.294
Distribution
MDCK 0.000430224
BBB 0.37
PPB 0.463672
VDSS 0.26
Metabolism
FU 0.280233
CYP1A2-inh 0
CYP1A2-sub 0.01
CYP2c19-inh 0.004
CYP2c19-sub 0.057
CYP2c9-inh 0
CYP2c9-sub 0.068
CYP2d6-inh 0.002
CYP2d6-sub 0.12
CYP3a4-inh 0.005
CYP3a4-sub 0.001
Excretion
CL 0.685
T12 0.079
Toxicity
hERG 0.024
Ames 0.205
ROA 0.027
SkinSen 0.001
Carcinogencity 0.257
EI 0.003
Respiratory 0.002
NR-Aromatase 0.91
Antiviral Prediction
Antiviral Yes
Prediction 0.596933
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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