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

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Chemoinformaics analysis of Pinnatin


Physiochemical Properties
Molecular Weight 292.29 nRot 2
Heavy Atom Molecular Weight 280.194 nRig 22
Exact Molecular Weight 292.074 nRing 4
Solubility: LogS -5.791 nHRing 2
Solubility: LogP 4.527 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 4 No. of Arom Bond 21
nHA 4 APOL 41.2695
nHD 0 BPOL 18.1145
Medicinal Chemistry Properties
QED 0.555
Synth 2.329
Natural Product Likeliness 1.06
NR-PPAR-gamma 0.889
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.994
Pgp-sub 0.848
HIA 0.006
CACO-2 -4.755
Distribution
MDCK 0.000022
BBB 0.011
PPB 0.936464
VDSS 0.508
Metabolism
FU 0.0622459
CYP1A2-inh 0.98
CYP1A2-sub 0.833
CYP2c19-inh 0.93
CYP2c19-sub 0.069
CYP2c9-inh 0.833
CYP2c9-sub 0.905
CYP2d6-inh 0.497
CYP2d6-sub 0.869
CYP3a4-inh 0.59
CYP3a4-sub 0.19
Excretion
CL 4.235
T12 0.2
Toxicity
hERG 0.204
Ames 0.543
ROA 0.43
SkinSen 0.516
Carcinogencity 0.665
EI 0.87
Respiratory 0.793
NR-Aromatase 0.864
Antiviral Prediction
Antiviral Yes
Prediction 0.555712
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A database of all the medicinal plants having PAN India presence.
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