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

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Chemoinformaics analysis of Jacein


Physiochemical Properties
Molecular Weight 522.459 nRot 7
Heavy Atom Molecular Weight 496.251 nRig 24
Exact Molecular Weight 522.137 nRing 4
Solubility: LogS -4.047 nHRing 2
Solubility: LogP 0.644 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 13 APOL 67.8426
nHD 6 BPOL 37.3674
Medicinal Chemistry Properties
QED 0.244
Synth 4.055
Natural Product Likeliness 1.911
NR-PPAR-gamma 0.918
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.679
Pgp-sub 0.666
HIA 0.235
CACO-2 -5.878
Distribution
MDCK 0.000031
BBB 0.16
PPB 0.734188
VDSS 0.811
Metabolism
FU 0.287605
CYP1A2-inh 0.033
CYP1A2-sub 0.959
CYP2c19-inh 0.014
CYP2c19-sub 0.198
CYP2c9-inh 0.013
CYP2c9-sub 0.404
CYP2d6-inh 0.037
CYP2d6-sub 0.208
CYP3a4-inh 0.078
CYP3a4-sub 0.045
Excretion
CL 5.07
T12 0.835
Toxicity
hERG 0.185
Ames 0.684
ROA 0.027
SkinSen 0.054
Carcinogencity 0.033
EI 0.024
Respiratory 0.018
NR-Aromatase 0.771
Antiviral Prediction
Antiviral Yes
Prediction 0.92597
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A database of all the medicinal plants having PAN India presence.
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