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

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Chemoinformaics analysis of (-)-RUBRANIN


Physiochemical Properties
Molecular Weight 390.479 nRot 3
Heavy Atom Molecular Weight 364.271 nRig 26
Exact Molecular Weight 390.183 nRing 5
Solubility: LogS -3.012 nHRing 2
Solubility: LogP 6.104 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 62.2946
nHD 1 BPOL 30.4234
Medicinal Chemistry Properties
QED 0.556
Synth 4.707
Natural Product Likeliness 2.05
NR-PPAR-gamma 0.905
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.989
Pgp-sub 0
HIA 0.006
CACO-2 -4.863
Distribution
MDCK 0.0000146
BBB 0.051
PPB 1.01348
VDSS 1.179
Metabolism
FU 0.00678731
CYP1A2-inh 0.425
CYP1A2-sub 0.856
CYP2c19-inh 0.774
CYP2c19-sub 0.682
CYP2c9-inh 0.561
CYP2c9-sub 0.927
CYP2d6-inh 0.645
CYP2d6-sub 0.221
CYP3a4-inh 0.462
CYP3a4-sub 0.617
Excretion
CL 4.452
T12 0.07
Toxicity
hERG 0.085
Ames 0.079
ROA 0.358
SkinSen 0.438
Carcinogencity 0.631
EI 0.01
Respiratory 0.935
NR-Aromatase 0.882
Antiviral Prediction
Antiviral Yes
Prediction 0.721903
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A database of all the medicinal plants having PAN India presence.
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