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

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Chemoinformaics analysis of KESSELRINGINE


Physiochemical Properties
Molecular Weight 317.385 nRot 1
Heavy Atom Molecular Weight 294.201 nRig 23
Exact Molecular Weight 317.163 nRing 5
Solubility: LogS -1.754 nHRing 2
Solubility: LogP 1.118 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 49.7042
nHD 3 BPOL 27.1158
Medicinal Chemistry Properties
QED 0.738
Synth 5.751
Natural Product Likeliness 1.918
NR-PPAR-gamma 0.619
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.981
HIA 0.062
CACO-2 -5.023
Distribution
MDCK 0.0000109
BBB 0.878
PPB 0.184856
VDSS 5.303
Metabolism
FU 0.737424
CYP1A2-inh 0.024
CYP1A2-sub 0.279
CYP2c19-inh 0.021
CYP2c19-sub 0.781
CYP2c9-inh 0.005
CYP2c9-sub 0.195
CYP2d6-inh 0.055
CYP2d6-sub 0.654
CYP3a4-inh 0.032
CYP3a4-sub 0.452
Excretion
CL 8.44
T12 0.412
Toxicity
hERG 0.651
Ames 0.288
ROA 0.343
SkinSen 0.779
Carcinogencity 0.124
EI 0.005
Respiratory 0.517
NR-Aromatase 0.898
Antiviral Prediction
Antiviral Yes
Prediction 0.535932
OSADHI

A database of all the medicinal plants having PAN India presence.
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