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

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Chemoinformaics analysis of HEDYCHILACTONE A


Physiochemical Properties
Molecular Weight 318.457 nRot 2
Heavy Atom Molecular Weight 288.217 nRig 19
Exact Molecular Weight 318.219 nRing 3
Solubility: LogS -4.549 nHRing 1
Solubility: LogP 3.55 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 55.8098
nHD 1 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.621
Synth 4.81
Natural Product Likeliness 3.129
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.007
CACO-2 -4.672
Distribution
MDCK 0.0000309
BBB 0.96
PPB 0.531685
VDSS 1.368
Metabolism
FU 0.559597
CYP1A2-inh 0.062
CYP1A2-sub 0.416
CYP2c19-inh 0.175
CYP2c19-sub 0.725
CYP2c9-inh 0.252
CYP2c9-sub 0.316
CYP2d6-inh 0.01
CYP2d6-sub 0.727
CYP3a4-inh 0.559
CYP3a4-sub 0.233
Excretion
CL 10.832
T12 0.034
Toxicity
hERG 0.004
Ames 0.013
ROA 0.114
SkinSen 0.032
Carcinogencity 0.047
EI 0.285
Respiratory 0.94
NR-Aromatase 0.089
Antiviral Prediction
Antiviral Yes
Prediction 0.570297
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A database of all the medicinal plants having PAN India presence.
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