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

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Chemoinformaics analysis of Chamaejasmine


Physiochemical Properties
Molecular Weight 542.496 nRot 3
Heavy Atom Molecular Weight 520.32 nRig 36
Exact Molecular Weight 542.121 nRing 6
Solubility: LogS -5.797 nHRing 2
Solubility: LogP 3.829 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 10 No. of Arom Bond 24
nHA 10 APOL 72.7894
nHD 6 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.216
Synth 4.022
Natural Product Likeliness 0.948
NR-PPAR-gamma 0.881
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.056
Pgp-sub 0
HIA 0.682
CACO-2 -6.154
Distribution
MDCK 0.00000554
BBB 0.002
PPB 0.980158
VDSS 0.596
Metabolism
FU 0.0244373
CYP1A2-inh 0.364
CYP1A2-sub 0.08
CYP2c19-inh 0.86
CYP2c19-sub 0.045
CYP2c9-inh 0.871
CYP2c9-sub 0.972
CYP2d6-inh 0.351
CYP2d6-sub 0.517
CYP3a4-inh 0.908
CYP3a4-sub 0.103
Excretion
CL 8.171
T12 0.427
Toxicity
hERG 0.053
Ames 0.326
ROA 0.923
SkinSen 0.915
Carcinogencity 0.135
EI 0.898
Respiratory 0.028
NR-Aromatase 0.651
Antiviral Prediction
Antiviral Yes
Prediction 0.716962
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