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

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Chemoinformaics analysis of THALICOGENIN A1


Physiochemical Properties
Molecular Weight 474.726 nRot 3
Heavy Atom Molecular Weight 424.326 nRig 27
Exact Molecular Weight 474.371 nRing 6
Solubility: LogS -4.425 nHRing 1
Solubility: LogP 3.814 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 86.6477
nHD 3 BPOL 51.8964
Medicinal Chemistry Properties
QED 0.517
Synth 6.041
Natural Product Likeliness 2.911
NR-PPAR-gamma 0.054
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.127
Pgp-sub 0.001
HIA 0.023
CACO-2 -5.071
Distribution
MDCK 0.0000276
BBB 0.153
PPB 0.966957
VDSS 1.267
Metabolism
FU 0.0376982
CYP1A2-inh 0.003
CYP1A2-sub 0.451
CYP2c19-inh 0.012
CYP2c19-sub 0.938
CYP2c9-inh 0.046
CYP2c9-sub 0.165
CYP2d6-inh 0.005
CYP2d6-sub 0.576
CYP3a4-inh 0.296
CYP3a4-sub 0.398
Excretion
CL 15.163
T12 0.036
Toxicity
hERG 0.06
Ames 0.048
ROA 0.63
SkinSen 0.403
Carcinogencity 0.033
EI 0.01
Respiratory 0.873
NR-Aromatase 0.769
Antiviral Prediction
Antiviral Yes
Prediction 0.763539
OSADHI

A database of all the medicinal plants having PAN India presence.
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