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

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Chemoinformaics analysis of Rhynchospermin


Physiochemical Properties
Molecular Weight 398.411 nRot 5
Heavy Atom Molecular Weight 376.235 nRig 19
Exact Molecular Weight 398.137 nRing 3
Solubility: LogS -3.409 nHRing 1
Solubility: LogP 4.671 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 57.0234
nHD 3 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.555
Synth 2.802
Natural Product Likeliness 1.853
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.659
Pgp-sub 0.024
HIA 0.085
CACO-2 -4.865
Distribution
MDCK 0.0000105
BBB 0.002
PPB 0.876857
VDSS 0.879
Metabolism
FU 0.125611
CYP1A2-inh 0.804
CYP1A2-sub 0.873
CYP2c19-inh 0.706
CYP2c19-sub 0.061
CYP2c9-inh 0.828
CYP2c9-sub 0.847
CYP2d6-inh 0.493
CYP2d6-sub 0.317
CYP3a4-inh 0.336
CYP3a4-sub 0.131
Excretion
CL 7.22
T12 0.654
Toxicity
hERG 0.004
Ames 0.482
ROA 0.238
SkinSen 0.564
Carcinogencity 0.076
EI 0.486
Respiratory 0.33
NR-Aromatase 0.888
Antiviral Prediction
Antiviral Yes
Prediction 0.934102
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