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

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Chemoinformaics analysis of Sarpagine


Physiochemical Properties
Molecular Weight 310.397 nRot 1
Heavy Atom Molecular Weight 288.221 nRig 23
Exact Molecular Weight 310.168 nRing 6
Solubility: LogS -2.302 nHRing 5
Solubility: LogP 2.461 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 50.2034
nHD 3 BPOL 24.3506
Medicinal Chemistry Properties
QED 0.71
Synth 5.294
Natural Product Likeliness 2.334
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.016
HIA 0.012
CACO-2 -4.764
Distribution
MDCK 0.00000404
BBB 0.783
PPB 0.855066
VDSS 2.892
Metabolism
FU 0.109485
CYP1A2-inh 0.391
CYP1A2-sub 0.749
CYP2c19-inh 0.062
CYP2c19-sub 0.255
CYP2c9-inh 0.05
CYP2c9-sub 0.916
CYP2d6-inh 0.71
CYP2d6-sub 0.909
CYP3a4-inh 0.114
CYP3a4-sub 0.765
Excretion
CL 13.434
T12 0.654
Toxicity
hERG 0.008
Ames 0.02
ROA 0.945
SkinSen 0.039
Carcinogencity 0.951
EI 0.01
Respiratory 0.981
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.749637
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A database of all the medicinal plants having PAN India presence.
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