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

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Chemoinformaics analysis of Javanicinosides H


Physiochemical Properties
Molecular Weight 722.737 nRot 6
Heavy Atom Molecular Weight 676.369 nRig 39
Exact Molecular Weight 722.279 nRing 7
Solubility: LogS -3.144 nHRing 3
Solubility: LogP 0.596 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 97 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 51 No. of Aromatic Carbocycles 1
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 16 No. of Arom Bond 6
nHA 16 APOL 101.954
nHD 6 BPOL 60.9035
Medicinal Chemistry Properties
QED 0.204
Synth 5.713
Natural Product Likeliness 2.38
NR-PPAR-gamma 0.176
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.75
Pgp-sub 0.993
HIA 0.689
CACO-2 -5.764
Distribution
MDCK 0.000219842
BBB 0.056
PPB 0.599877
VDSS 0.594
Metabolism
FU 0.402493
CYP1A2-inh 0.002
CYP1A2-sub 0.101
CYP2c19-inh 0.004
CYP2c19-sub 0.501
CYP2c9-inh 0.001
CYP2c9-sub 0.148
CYP2d6-inh 0.007
CYP2d6-sub 0.125
CYP3a4-inh 0.379
CYP3a4-sub 0.142
Excretion
CL 1.901
T12 0.093
Toxicity
hERG 0.013
Ames 0.219
ROA 0.631
SkinSen 0.004
Carcinogencity 0.08
EI 0.003
Respiratory 0.055
NR-Aromatase 0.155
Antiviral Prediction
Antiviral Yes
Prediction 0.898698
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