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

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Chemoinformaics analysis of PIMPINELLIN


Physiochemical Properties
Molecular Weight 246.218 nRot 2
Heavy Atom Molecular Weight 236.138 nRig 16
Exact Molecular Weight 246.053 nRing 3
Solubility: LogS -3.266 nHRing 2
Solubility: LogP 1.971 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 32.3879
nHD 0 BPOL 17.8441
Medicinal Chemistry Properties
QED 0.65
Synth 2.582
Natural Product Likeliness 1.356
NR-PPAR-gamma 0.073
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.05
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.725
Distribution
MDCK 0.0000378
BBB 0.057
PPB 0.752402
VDSS 0.9
Metabolism
FU 0.20615
CYP1A2-inh 0.969
CYP1A2-sub 0.956
CYP2c19-inh 0.603
CYP2c19-sub 0.423
CYP2c9-inh 0.328
CYP2c9-sub 0.816
CYP2d6-inh 0.689
CYP2d6-sub 0.705
CYP3a4-inh 0.665
CYP3a4-sub 0.304
Excretion
CL 12.639
T12 0.7
Toxicity
hERG 0.019
Ames 0.194
ROA 0.941
SkinSen 0.256
Carcinogencity 0.825
EI 0.112
Respiratory 0.787
NR-Aromatase 0.809
Antiviral Prediction
Antiviral Yes
Prediction 0.712879
OSADHI

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