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

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Chemoinformaics analysis of epi-Tulipinolide


Physiochemical Properties
Molecular Weight 290.359 nRot 1
Heavy Atom Molecular Weight 268.183 nRig 17
Exact Molecular Weight 290.152 nRing 2
Solubility: LogS -3.531 nHRing 1
Solubility: LogP 2.312 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 46.2674
nHD 0 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.423
Synth 4.421
Natural Product Likeliness 3.305
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0
HIA 0.769
CACO-2 -4.695
Distribution
MDCK 0.0000456
BBB 0.169
PPB 0.87528
VDSS 0.732
Metabolism
FU 0.101949
CYP1A2-inh 0.241
CYP1A2-sub 0.064
CYP2c19-inh 0.447
CYP2c19-sub 0.252
CYP2c9-inh 0.464
CYP2c9-sub 0.19
CYP2d6-inh 0.055
CYP2d6-sub 0.083
CYP3a4-inh 0.395
CYP3a4-sub 0.193
Excretion
CL 3.654
T12 0.747
Toxicity
hERG 0.004
Ames 0.182
ROA 0.337
SkinSen 0.753
Carcinogencity 0.028
EI 0.092
Respiratory 0.883
NR-Aromatase 0.848
Antiviral Prediction
Antiviral Yes
Prediction 0.734118
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A database of all the medicinal plants having PAN India presence.
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