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

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Chemoinformaics analysis of Huperserratinine


Physiochemical Properties
Molecular Weight 427.541 nRot 4
Heavy Atom Molecular Weight 394.277 nRig 27
Exact Molecular Weight 427.236 nRing 5
Solubility: LogS -3.899 nHRing 2
Solubility: LogP 3.161 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 64 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 68.8642
nHD 1 BPOL 40.0238
Medicinal Chemistry Properties
QED 0.745
Synth 5.085
Natural Product Likeliness 1.677
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.033
Pgp-sub 0.997
HIA 0.049
CACO-2 -5.123
Distribution
MDCK 0.0000307
BBB 0.954
PPB 0.387499
VDSS 2.962
Metabolism
FU 0.491051
CYP1A2-inh 0.039
CYP1A2-sub 0.601
CYP2c19-inh 0.386
CYP2c19-sub 0.94
CYP2c9-inh 0.674
CYP2c9-sub 0.239
CYP2d6-inh 0.613
CYP2d6-sub 0.547
CYP3a4-inh 0.941
CYP3a4-sub 0.916
Excretion
CL 15.363
T12 0.751
Toxicity
hERG 0.83
Ames 0.06
ROA 0.664
SkinSen 0.236
Carcinogencity 0.87
EI 0.01
Respiratory 0.971
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.862621
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A database of all the medicinal plants having PAN India presence.
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