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

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Chemoinformaics analysis of 6-Biopterin


Physiochemical Properties
Molecular Weight 237.219 nRot 2
Heavy Atom Molecular Weight 226.131 nRig 13
Exact Molecular Weight 237.086 nRing 2
Solubility: LogS -2.896 nHRing 2
Solubility: LogP -2.04 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 7 APOL 30.2707
nHD 4 BPOL 15.3233
Medicinal Chemistry Properties
QED 0.434
Synth 4.102
Natural Product Likeliness 0.513
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.768
HIA 0.018
CACO-2 -6.093
Distribution
MDCK 0.0000349
BBB 0.885
PPB 0.428746
VDSS 0.71
Metabolism
FU 0.490068
CYP1A2-inh 0.026
CYP1A2-sub 0.936
CYP2c19-inh 0.032
CYP2c19-sub 0.038
CYP2c9-inh 0.004
CYP2c9-sub 0.005
CYP2d6-inh 0.001
CYP2d6-sub 0.031
CYP3a4-inh 0.006
CYP3a4-sub 0.208
Excretion
CL 3.79
T12 0.833
Toxicity
hERG 0.046
Ames 0.063
ROA 0.345
SkinSen 0.049
Carcinogencity 0.947
EI 0.014
Respiratory 0.982
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.788914
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A database of all the medicinal plants having PAN India presence.
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