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

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Chemoinformaics analysis of RUGOSIN-D


Physiochemical Properties
Molecular Weight 1875.31 nRot 14
Heavy Atom Molecular Weight 1816.85 nRig 98
Exact Molecular Weight 1874.19 nRing 14
Solubility: LogS -1.076 nHRing 4
Solubility: LogP 2.88 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 10
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 192 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 134 No. of Aromatic Carbocycles 10
nHetero 52 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 2
No. of Carbon atom 82 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 60
No. of Oxygen atom 52 No. of Arom Bond 60
nHA 52 APOL 217.318
nHD 29 BPOL 89.434
Medicinal Chemistry Properties
QED 0.042
Synth 6.793
Natural Product Likeliness 0.621
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.12
Pgp-sub 0
HIA 1
CACO-2 -7.958
Distribution
MDCK 0.00000361
BBB 0
PPB 0.987432
VDSS -0.412
Metabolism
FU 5.12706
CYP1A2-inh 0.01
CYP1A2-sub 0
CYP2c19-inh 0.002
CYP2c19-sub 0.002
CYP2c9-inh 0.045
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.01
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 12.6
T12 0.991
Toxicity
hERG 0.001
Ames 0.015
ROA 0
SkinSen 0.984
Carcinogencity 0.001
EI 0.981
Respiratory 0
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.699289
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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