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

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Chemoinformaics analysis of RUTAEVINE


Physiochemical Properties
Molecular Weight 528.554 nRot 2
Heavy Atom Molecular Weight 496.298 nRig 36
Exact Molecular Weight 528.2 nRing 7
Solubility: LogS -3.908 nHRing 5
Solubility: LogP 2.723 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 70 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 4
No. of Carbon atom 28 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 10 No. of Arom Bond 5
nHA 10 APOL 76.1174
nHD 0 BPOL 45.9906
Medicinal Chemistry Properties
QED 0.321
Synth 6.163
Natural Product Likeliness 3.552
NR-PPAR-gamma 0.895
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.007
HIA 0.028
CACO-2 -5.324
Distribution
MDCK 0.0000332
BBB 0.687
PPB 0.770058
VDSS 1.799
Metabolism
FU 0.318221
CYP1A2-inh 0.005
CYP1A2-sub 0.128
CYP2c19-inh 0.024
CYP2c19-sub 0.276
CYP2c9-inh 0.108
CYP2c9-sub 0.014
CYP2d6-inh 0.013
CYP2d6-sub 0.112
CYP3a4-inh 0.401
CYP3a4-sub 0.476
Excretion
CL 10.895
T12 0.031
Toxicity
hERG 0.006
Ames 0.045
ROA 0.998
SkinSen 0.109
Carcinogencity 0.056
EI 0.778
Respiratory 0.979
NR-Aromatase 0.254
Antiviral Prediction
Antiviral Yes
Prediction 0.81747
OSADHI

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