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

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Chemoinformaics analysis of Betuletol


Physiochemical Properties
Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.699 nHRing 1
Solubility: LogP 3.122 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 43.3391
nHD 3 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.677
Synth 2.4
Natural Product Likeliness 1.31
NR-PPAR-gamma 0.97
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.019
CACO-2 -4.963
Distribution
MDCK 0.0000137
BBB 0.004
PPB 0.945863
VDSS 0.667
Metabolism
FU 0.111159
CYP1A2-inh 0.933
CYP1A2-sub 0.905
CYP2c19-inh 0.403
CYP2c19-sub 0.062
CYP2c9-inh 0.803
CYP2c9-sub 0.835
CYP2d6-inh 0.581
CYP2d6-sub 0.403
CYP3a4-inh 0.45
CYP3a4-sub 0.14
Excretion
CL 2.471
T12 0.788
Toxicity
hERG 0.066
Ames 0.579
ROA 0.126
SkinSen 0.655
Carcinogencity 0.092
EI 0.869
Respiratory 0.141
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.779363
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A database of all the medicinal plants having PAN India presence.
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