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

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Chemoinformaics analysis of BETULETRIN


Physiochemical Properties
Molecular Weight 492.433 nRot 6
Heavy Atom Molecular Weight 468.241 nRig 24
Exact Molecular Weight 492.127 nRing 4
Solubility: LogS -3.825 nHRing 2
Solubility: LogP 0.193 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 64.037
nHD 6 BPOL 33.625
Medicinal Chemistry Properties
QED 0.272
Synth 3.928
Natural Product Likeliness 1.924
NR-PPAR-gamma 0.942
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.043
Pgp-sub 0.879
HIA 0.568
CACO-2 -5.987
Distribution
MDCK 0.0000247
BBB 0.15
PPB 0.762109
VDSS 1.011
Metabolism
FU 0.203302
CYP1A2-inh 0.027
CYP1A2-sub 0.292
CYP2c19-inh 0.011
CYP2c19-sub 0.118
CYP2c9-inh 0.005
CYP2c9-sub 0.543
CYP2d6-inh 0.016
CYP2d6-sub 0.204
CYP3a4-inh 0.035
CYP3a4-sub 0.034
Excretion
CL 3.786
T12 0.743
Toxicity
hERG 0.041
Ames 0.736
ROA 0.09
SkinSen 0.034
Carcinogencity 0.072
EI 0.01
Respiratory 0.016
NR-Aromatase 0.892
Antiviral Prediction
Antiviral Yes
Prediction 0.912554
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A database of all the medicinal plants having PAN India presence.
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