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

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Chemoinformaics analysis of Jamaicin


Physiochemical Properties
Molecular Weight 378.38 nRot 2
Heavy Atom Molecular Weight 360.236 nRig 27
Exact Molecular Weight 378.11 nRing 5
Solubility: LogS -5.664 nHRing 3
Solubility: LogP 4.627 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 53.5543
nHD 0 BPOL 27.6057
Medicinal Chemistry Properties
QED 0.659
Synth 2.9
Natural Product Likeliness 1.715
NR-PPAR-gamma 0.131
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.994
Pgp-sub 0
HIA 0.003
CACO-2 -4.988
Distribution
MDCK 0.0000293
BBB 0.024
PPB 0.963164
VDSS 0.321
Metabolism
FU 0.0419574
CYP1A2-inh 0.9
CYP1A2-sub 0.353
CYP2c19-inh 0.967
CYP2c19-sub 0.107
CYP2c9-inh 0.906
CYP2c9-sub 0.913
CYP2d6-inh 0.899
CYP2d6-sub 0.889
CYP3a4-inh 0.942
CYP3a4-sub 0.21
Excretion
CL 8.576
T12 0.158
Toxicity
hERG 0.025
Ames 0.2
ROA 0.202
SkinSen 0.166
Carcinogencity 0.938
EI 0.025
Respiratory 0.927
NR-Aromatase 0.817
Antiviral Prediction
Antiviral Yes
Prediction 0.674681
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