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

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Chemoinformaics analysis of PELARGONIN


Physiochemical Properties
Molecular Weight 595.53 nRot 7
Heavy Atom Molecular Weight 564.282 nRig 29
Exact Molecular Weight 595.166 nRing 5
Solubility: LogS -2.732 nHRing 3
Solubility: LogP -0.921 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 14 APOL 77.7906
nHD 10 BPOL 39.7794
Medicinal Chemistry Properties
QED 0.135
Synth 4.85
Natural Product Likeliness 1.488
NR-PPAR-gamma 0.574
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.958
HIA 0.935
CACO-2 -6.445
Distribution
MDCK 0.000107182
BBB 0.429
PPB 0.738547
VDSS 0.587
Metabolism
FU 0.285359
CYP1A2-inh 0.017
CYP1A2-sub 0.014
CYP2c19-inh 0.003
CYP2c19-sub 0.063
CYP2c9-inh 0
CYP2c9-sub 0.254
CYP2d6-inh 0.003
CYP2d6-sub 0.168
CYP3a4-inh 0.004
CYP3a4-sub 0.002
Excretion
CL 1.436
T12 0.43
Toxicity
hERG 0.013
Ames 0.359
ROA 0.086
SkinSen 0.011
Carcinogencity 0.358
EI 0.005
Respiratory 0.008
NR-Aromatase 0.941
Antiviral Prediction
Antiviral Yes
Prediction 0.859115
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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