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

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Chemoinformaics analysis of Shonachalin B


Physiochemical Properties
Molecular Weight 266.337 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 266.152 nRing 4
Solubility: LogS -2.693 nHRing 2
Solubility: LogP 1.865 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 42.9274
nHD 1 BPOL 26.4106
Medicinal Chemistry Properties
QED 0.533
Synth 4.757
Natural Product Likeliness 3.644
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.025
HIA 0.01
CACO-2 -4.785
Distribution
MDCK 0.0000805
BBB 0.895
PPB 0.312082
VDSS 1.578
Metabolism
FU 0.66927
CYP1A2-inh 0.031
CYP1A2-sub 0.489
CYP2c19-inh 0.018
CYP2c19-sub 0.825
CYP2c9-inh 0.019
CYP2c9-sub 0.104
CYP2d6-inh 0.006
CYP2d6-sub 0.482
CYP3a4-inh 0.183
CYP3a4-sub 0.321
Excretion
CL 19.993
T12 0.165
Toxicity
hERG 0.058
Ames 0.021
ROA 0.645
SkinSen 0.101
Carcinogencity 0.052
EI 0.013
Respiratory 0.947
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.771495
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