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

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Chemoinformaics analysis of Cascarillin-A


Physiochemical Properties
Molecular Weight 348.439 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 23
Exact Molecular Weight 348.194 nRing 5
Solubility: LogS -3.862 nHRing 3
Solubility: LogP 2.203 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 5 No. of Arom Bond 5
nHA 5 APOL 56.0802
nHD 2 BPOL 33.2978
Medicinal Chemistry Properties
QED 0.763
Synth 5.667
Natural Product Likeliness 3.312
NR-PPAR-gamma 0.604
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.1
HIA 0.018
CACO-2 -4.907
Distribution
MDCK 0.0000549
BBB 0.582
PPB 0.913996
VDSS 2.036
Metabolism
FU 0.0687395
CYP1A2-inh 0.011
CYP1A2-sub 0.876
CYP2c19-inh 0.016
CYP2c19-sub 0.874
CYP2c9-inh 0.046
CYP2c9-sub 0.064
CYP2d6-inh 0.007
CYP2d6-sub 0.436
CYP3a4-inh 0.281
CYP3a4-sub 0.442
Excretion
CL 18.456
T12 0.138
Toxicity
hERG 0.035
Ames 0.04
ROA 0.957
SkinSen 0.177
Carcinogencity 0.882
EI 0.01
Respiratory 0.972
NR-Aromatase 0.281
Antiviral Prediction
Antiviral No
Prediction 0.567229
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A database of all the medicinal plants having PAN India presence.
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