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

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Chemoinformaics analysis of Jasmesoside


Physiochemical Properties
Molecular Weight 574.62 nRot 10
Heavy Atom Molecular Weight 532.284 nRig 20
Exact Molecular Weight 574.263 nRing 3
Solubility: LogS -1.461 nHRing 2
Solubility: LogP 0.624 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 83.5213
nHD 6 BPOL 52.5507
Medicinal Chemistry Properties
QED 0.137
Synth 5.414
Natural Product Likeliness 2.492
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.027
Pgp-sub 0.999
HIA 0.898
CACO-2 -5.783
Distribution
MDCK 0.000216718
BBB 0.248
PPB 0.281853
VDSS 0.325
Metabolism
FU 0.384991
CYP1A2-inh 0.012
CYP1A2-sub 0.108
CYP2c19-inh 0.007
CYP2c19-sub 0.597
CYP2c9-inh 0.001
CYP2c9-sub 0.021
CYP2d6-inh 0.003
CYP2d6-sub 0.054
CYP3a4-inh 0.018
CYP3a4-sub 0.219
Excretion
CL 1.986
T12 0.914
Toxicity
hERG 0.032
Ames 0.704
ROA 0.146
SkinSen 0.194
Carcinogencity 0.893
EI 0.012
Respiratory 0.943
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.654683
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