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

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Chemoinformaics analysis of ROBTIN


Physiochemical Properties
Molecular Weight 288.255 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 18
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.57 nHRing 1
Solubility: LogP 1.821 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 37.8635
nHD 4 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.599
Synth 3.025
Natural Product Likeliness 1.705
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.002
HIA 0.071
CACO-2 -5.279
Distribution
MDCK 0.00000593
BBB 0.02
PPB 0.928438
VDSS 0.515
Metabolism
FU 0.0632491
CYP1A2-inh 0.611
CYP1A2-sub 0.145
CYP2c19-inh 0.195
CYP2c19-sub 0.051
CYP2c9-inh 0.726
CYP2c9-sub 0.714
CYP2d6-inh 0.399
CYP2d6-sub 0.34
CYP3a4-inh 0.579
CYP3a4-sub 0.163
Excretion
CL 19.392
T12 0.902
Toxicity
hERG 0.094
Ames 0.456
ROA 0.64
SkinSen 0.957
Carcinogencity 0.456
EI 0.919
Respiratory 0.194
NR-Aromatase 0.284
Antiviral Prediction
Antiviral Yes
Prediction 0.827846
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A database of all the medicinal plants having PAN India presence.
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