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

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Chemoinformaics analysis of GYMNEMIC-ACID-IV


Physiochemical Properties
Molecular Weight 847.052 nRot 9
Heavy Atom Molecular Weight 776.492 nRig 37
Exact Molecular Weight 846.477 nRing 6
Solubility: LogS -3.88 nHRing 1
Solubility: LogP 3.366 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 130 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 60 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 1
No. of Carbon atom 46 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 13 APOL 134.724
nHD 7 BPOL 79.7725
Medicinal Chemistry Properties
QED 0.075
Synth 6.159
Natural Product Likeliness 2.833
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.516
Pgp-sub 0.283
HIA 0.932
CACO-2 -5.489
Distribution
MDCK 0.0000327
BBB 0.237
PPB 0.85485
VDSS 0.787
Metabolism
FU 0.046035
CYP1A2-inh 0
CYP1A2-sub 0.126
CYP2c19-inh 0.003
CYP2c19-sub 0.749
CYP2c9-inh 0.018
CYP2c9-sub 0.097
CYP2d6-inh 0.005
CYP2d6-sub 0.092
CYP3a4-inh 0.17
CYP3a4-sub 0.082
Excretion
CL 1.279
T12 0.07
Toxicity
hERG 0.003
Ames 0.024
ROA 0.1
SkinSen 0.005
Carcinogencity 0.015
EI 0.004
Respiratory 0.573
NR-Aromatase 0.845
Antiviral Prediction
Antiviral Yes
Prediction 0.723758
OSADHI

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