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

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Chemoinformaics analysis of Jodrellin T


Physiochemical Properties
Molecular Weight 546.613 nRot 5
Heavy Atom Molecular Weight 508.309 nRig 30
Exact Molecular Weight 546.247 nRing 7
Solubility: LogS -4.585 nHRing 5
Solubility: LogP 2.89 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 77 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 4
No. of Carbon atom 29 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 81.7881
nHD 0 BPOL 52.8779
Medicinal Chemistry Properties
QED 0.22
Synth 7.258
Natural Product Likeliness 3.124
NR-PPAR-gamma 0.404
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.132
HIA 0.005
CACO-2 -5.061
Distribution
MDCK 0.0000688
BBB 0.463
PPB 0.439414
VDSS 2.085
Metabolism
FU 0.237104
CYP1A2-inh 0.025
CYP1A2-sub 0.114
CYP2c19-inh 0.16
CYP2c19-sub 0.507
CYP2c9-inh 0.192
CYP2c9-sub 0.009
CYP2d6-inh 0.059
CYP2d6-sub 0.071
CYP3a4-inh 0.859
CYP3a4-sub 0.621
Excretion
CL 4.126
T12 0.634
Toxicity
hERG 0.845
Ames 0.837
ROA 0.713
SkinSen 0.935
Carcinogencity 0.645
EI 0.021
Respiratory 0.964
NR-Aromatase 0.375
Antiviral Prediction
Antiviral Yes
Prediction 0.803481
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