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

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Chemoinformaics analysis of GYMNEMIC-ACID-XII


Physiochemical Properties
Molecular Weight 764.95 nRot 7
Heavy Atom Molecular Weight 700.438 nRig 35
Exact Molecular Weight 764.435 nRing 6
Solubility: LogS -3.612 nHRing 1
Solubility: LogP 2.679 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 118 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 12 APOL 121.571
nHD 8 BPOL 71.1492
Medicinal Chemistry Properties
QED 0.081
Synth 5.942
Natural Product Likeliness 3.09
NR-PPAR-gamma 0.93
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.046
HIA 0.952
CACO-2 -5.624
Distribution
MDCK 0.0000915
BBB 0.203
PPB 0.859335
VDSS 0.629
Metabolism
FU 0.0848054
CYP1A2-inh 0
CYP1A2-sub 0.103
CYP2c19-inh 0.001
CYP2c19-sub 0.704
CYP2c9-inh 0.002
CYP2c9-sub 0.093
CYP2d6-inh 0.002
CYP2d6-sub 0.097
CYP3a4-inh 0.059
CYP3a4-sub 0.033
Excretion
CL 1.116
T12 0.064
Toxicity
hERG 0.006
Ames 0.032
ROA 0.088
SkinSen 0.003
Carcinogencity 0.017
EI 0.003
Respiratory 0.75
NR-Aromatase 0.824
Antiviral Prediction
Antiviral Yes
Prediction 0.851487
OSADHI

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