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

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Chemoinformaics analysis of Tinosporin


Physiochemical Properties
Molecular Weight 406.431 nRot 2
Heavy Atom Molecular Weight 380.223 nRig 25
Exact Molecular Weight 406.163 nRing 5
Solubility: LogS -3.973 nHRing 3
Solubility: LogP 1.834 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 8 No. of Arom Bond 5
nHA 8 APOL 58.8226
nHD 2 BPOL 34.7634
Medicinal Chemistry Properties
QED 0.56
Synth 5.22
Natural Product Likeliness 2.877
NR-PPAR-gamma 0.809
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.981
Pgp-sub 0.005
HIA 0.177
CACO-2 -5.293
Distribution
MDCK 0.0000231
BBB 0.632
PPB 0.891764
VDSS 2.573
Metabolism
FU 0.0994586
CYP1A2-inh 0.014
CYP1A2-sub 0.876
CYP2c19-inh 0.182
CYP2c19-sub 0.773
CYP2c9-inh 0.105
CYP2c9-sub 0.038
CYP2d6-inh 0.006
CYP2d6-sub 0.169
CYP3a4-inh 0.694
CYP3a4-sub 0.783
Excretion
CL 5.182
T12 0.064
Toxicity
hERG 0.024
Ames 0.077
ROA 0.984
SkinSen 0.115
Carcinogencity 0.921
EI 0.013
Respiratory 0.909
NR-Aromatase 0.88
Antiviral Prediction
Antiviral Yes
Prediction 0.673845
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A database of all the medicinal plants having PAN India presence.
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