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

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Chemoinformaics analysis of Angustibalin


Physiochemical Properties
Molecular Weight 304.342 nRot 1
Heavy Atom Molecular Weight 284.182 nRig 19
Exact Molecular Weight 304.131 nRing 3
Solubility: LogS -2.97 nHRing 1
Solubility: LogP 1.076 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 45.7359
nHD 0 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.421
Synth 4.635
Natural Product Likeliness 3.233
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.734
Pgp-sub 0
HIA 0.571
CACO-2 -4.629
Distribution
MDCK 0.0000224
BBB 0.907
PPB 0.678913
VDSS 1.002
Metabolism
FU 0.374022
CYP1A2-inh 0.072
CYP1A2-sub 0.077
CYP2c19-inh 0.042
CYP2c19-sub 0.518
CYP2c9-inh 0.09
CYP2c9-sub 0.1
CYP2d6-inh 0.013
CYP2d6-sub 0.089
CYP3a4-inh 0.709
CYP3a4-sub 0.308
Excretion
CL 5.673
T12 0.874
Toxicity
hERG 0.004
Ames 0.027
ROA 0.631
SkinSen 0.466
Carcinogencity 0.663
EI 0.756
Respiratory 0.942
NR-Aromatase 0.85
Antiviral Prediction
Antiviral Yes
Prediction 0.808789
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A database of all the medicinal plants having PAN India presence.
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