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

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Chemoinformaics analysis of RUGOSANINE


Physiochemical Properties
Molecular Weight 621.738 nRot 7
Heavy Atom Molecular Weight 582.426 nRig 40
Exact Molecular Weight 621.295 nRing 6
Solubility: LogS -3.923 nHRing 3
Solubility: LogP 3.928 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 85 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 21
No. of Oxygen atom 5 No. of Arom Bond 22
nHA 6 APOL 95.6349
nHD 3 BPOL 50.3311
Medicinal Chemistry Properties
QED 0.326
Synth 5.608
Natural Product Likeliness 0.782
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.022
HIA 0.317
CACO-2 -5.616
Distribution
MDCK 0.00000642
BBB 0.454
PPB 0.923782
VDSS 1.562
Metabolism
FU 0.0309887
CYP1A2-inh 0.038
CYP1A2-sub 0.14
CYP2c19-inh 0.828
CYP2c19-sub 0.893
CYP2c9-inh 0.734
CYP2c9-sub 0.607
CYP2d6-inh 0.958
CYP2d6-sub 0.893
CYP3a4-inh 0.966
CYP3a4-sub 0.88
Excretion
CL 8.311
T12 0.471
Toxicity
hERG 0.57
Ames 0.714
ROA 0.869
SkinSen 0.04
Carcinogencity 0.82
EI 0.005
Respiratory 0.394
NR-Aromatase 0.089
Antiviral Prediction
Antiviral Yes
Prediction 0.979542
OSADHI

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