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

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Chemoinformaics analysis of Jesaconitine


Physiochemical Properties
Molecular Weight 675.772 nRot 10
Heavy Atom Molecular Weight 626.38 nRig 32
Exact Molecular Weight 675.326 nRing 7
Solubility: LogS -3.799 nHRing 1
Solubility: LogP 1.491 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 97 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 48 No. of Aromatic Carbocycles 1
nHetero 13 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 12 No. of Arom Bond 6
nHA 13 APOL 101.847
nHD 3 BPOL 64.7551
Medicinal Chemistry Properties
QED 0.297
Synth 7.273
Natural Product Likeliness 2.882
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.996
Pgp-sub 0.993
HIA 0.438
CACO-2 -5.398
Distribution
MDCK 0.0000984
BBB 0.063
PPB 0.227788
VDSS 0.698
Metabolism
FU 0.506853
CYP1A2-inh 0.006
CYP1A2-sub 0.827
CYP2c19-inh 0.005
CYP2c19-sub 0.604
CYP2c9-inh 0.002
CYP2c9-sub 0.019
CYP2d6-inh 0.066
CYP2d6-sub 0.431
CYP3a4-inh 0.515
CYP3a4-sub 0.36
Excretion
CL 3.948
T12 0.547
Toxicity
hERG 0.892
Ames 0.037
ROA 0.425
SkinSen 0.116
Carcinogencity 0.007
EI 0.007
Respiratory 0.947
NR-Aromatase 0.116
Antiviral Prediction
Antiviral Yes
Prediction 0.920001
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