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

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Chemoinformaics analysis of Gaillardin


Physiochemical Properties
Molecular Weight 306.358 nRot 1
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 306.147 nRing 3
Solubility: LogS -2.506 nHRing 1
Solubility: LogP 1.184 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 47.0694
nHD 1 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.454
Synth 4.668
Natural Product Likeliness 3.397
NR-PPAR-gamma 0.043
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.061
Pgp-sub 0.001
HIA 0.345
CACO-2 -4.803
Distribution
MDCK 0.0000921
BBB 0.075
PPB 0.72979
VDSS 1.425
Metabolism
FU 0.246333
CYP1A2-inh 0.145
CYP1A2-sub 0.088
CYP2c19-inh 0.039
CYP2c19-sub 0.467
CYP2c9-inh 0.144
CYP2c9-sub 0.065
CYP2d6-inh 0.013
CYP2d6-sub 0.101
CYP3a4-inh 0.285
CYP3a4-sub 0.309
Excretion
CL 3.368
T12 0.735
Toxicity
hERG 0.019
Ames 0.074
ROA 0.779
SkinSen 0.391
Carcinogencity 0.101
EI 0.591
Respiratory 0.857
NR-Aromatase 0.84
Antiviral Prediction
Antiviral Yes
Prediction 0.797893
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A database of all the medicinal plants having PAN India presence.
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