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

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Chemoinformaics analysis of Nymphayol


Physiochemical Properties
Molecular Weight 358.61 nRot 4
Heavy Atom Molecular Weight 316.274 nRig 20
Exact Molecular Weight 358.324 nRing 4
Solubility: LogS -6.833 nHRing 0
Solubility: LogP 6.824 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 70.5573
nHD 1 BPOL 42.1347
Medicinal Chemistry Properties
QED 0.551
Synth 4.105
Natural Product Likeliness 2.634
NR-PPAR-gamma 0.059
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.287
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.718
Distribution
MDCK 0.0000121
BBB 0.82
PPB 0.987001
VDSS 1.79
Metabolism
FU 0.017642
CYP1A2-inh 0.102
CYP1A2-sub 0.488
CYP2c19-inh 0.099
CYP2c19-sub 0.933
CYP2c9-inh 0.144
CYP2c9-sub 0.412
CYP2d6-inh 0.026
CYP2d6-sub 0.579
CYP3a4-inh 0.25
CYP3a4-sub 0.345
Excretion
CL 16.594
T12 0.026
Toxicity
hERG 0.04
Ames 0.029
ROA 0.022
SkinSen 0.224
Carcinogencity 0.081
EI 0.011
Respiratory 0.791
NR-Aromatase 0.05
Antiviral Prediction
Antiviral No
Prediction 0.736551
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A database of all the medicinal plants having PAN India presence.
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