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

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Chemoinformaics analysis of Foresaconitine


Physiochemical Properties
Molecular Weight 627.775 nRot 10
Heavy Atom Molecular Weight 578.383 nRig 32
Exact Molecular Weight 627.341 nRing 7
Solubility: LogS -4.818 nHRing 1
Solubility: LogP 2.713 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 94 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 10 APOL 99.4409
nHD 0 BPOL 64.7551
Medicinal Chemistry Properties
QED 0.358
Synth 7.005
Natural Product Likeliness 2.794
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.008
HIA 0.154
CACO-2 -5.199
Distribution
MDCK 0.0000549
BBB 0.179
PPB 0.281155
VDSS 1.612
Metabolism
FU 0.285193
CYP1A2-inh 0.004
CYP1A2-sub 0.627
CYP2c19-inh 0.006
CYP2c19-sub 0.899
CYP2c9-inh 0.009
CYP2c9-sub 0.024
CYP2d6-inh 0.273
CYP2d6-sub 0.765
CYP3a4-inh 0.751
CYP3a4-sub 0.658
Excretion
CL 13.173
T12 0.009
Toxicity
hERG 0.814
Ames 0.061
ROA 0.823
SkinSen 0.009
Carcinogencity 0.008
EI 0.004
Respiratory 0.982
NR-Aromatase 0.165
Antiviral Prediction
Antiviral Yes
Prediction 0.871139
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A database of all the medicinal plants having PAN India presence.
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