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

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Chemoinformaics analysis of Clausine-B


Physiochemical Properties
Molecular Weight 271.272 nRot 3
Heavy Atom Molecular Weight 258.168 nRig 16
Exact Molecular Weight 271.084 nRing 3
Solubility: LogS -4.733 nHRing 1
Solubility: LogP 3.336 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 4 APOL 38.0263
nHD 2 BPOL 17.9517
Medicinal Chemistry Properties
QED 0.718
Synth 2.495
Natural Product Likeliness 0.88
NR-PPAR-gamma 0.79
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.006
HIA 0.023
CACO-2 -5.081
Distribution
MDCK 0.0000061
BBB 0.095
PPB 0.925144
VDSS 0.794
Metabolism
FU 0.0754825
CYP1A2-inh 0.988
CYP1A2-sub 0.966
CYP2c19-inh 0.45
CYP2c19-sub 0.241
CYP2c9-inh 0.424
CYP2c9-sub 0.919
CYP2d6-inh 0.674
CYP2d6-sub 0.89
CYP3a4-inh 0.602
CYP3a4-sub 0.194
Excretion
CL 6.146
T12 0.494
Toxicity
hERG 0.018
Ames 0.726
ROA 0.176
SkinSen 0.556
Carcinogencity 0.041
EI 0.964
Respiratory 0.968
NR-Aromatase 0.508
Antiviral Prediction
Antiviral Yes
Prediction 0.701879
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A database of all the medicinal plants having PAN India presence.
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