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

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Chemoinformaics analysis of ROHITUKA 6


Physiochemical Properties
Molecular Weight 688.767 nRot 9
Heavy Atom Molecular Weight 640.383 nRig 31
Exact Molecular Weight 688.31 nRing 5
Solubility: LogS -4.981 nHRing 3
Solubility: LogP 3.379 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 97 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 13 No. of Arom Bond 5
nHA 13 APOL 102.552
nHD 1 BPOL 64.6459
Medicinal Chemistry Properties
QED 0.226
Synth 5.748
Natural Product Likeliness 2.584
NR-PPAR-gamma 0.816
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.007
HIA 0.876
CACO-2 -5.157
Distribution
MDCK 0.0000672
BBB 0.833
PPB 0.622523
VDSS 0.551
Metabolism
FU 0.316445
CYP1A2-inh 0.002
CYP1A2-sub 0.03
CYP2c19-inh 0.024
CYP2c19-sub 0.1
CYP2c9-inh 0.138
CYP2c9-sub 0.016
CYP2d6-inh 0.014
CYP2d6-sub 0.046
CYP3a4-inh 0.549
CYP3a4-sub 0.491
Excretion
CL 9.941
T12 0.031
Toxicity
hERG 0.005
Ames 0.016
ROA 0.987
SkinSen 0.011
Carcinogencity 0.058
EI 0.014
Respiratory 0.817
NR-Aromatase 0.268
Antiviral Prediction
Antiviral Yes
Prediction 0.836235
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A database of all the medicinal plants having PAN India presence.
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