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

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Chemoinformaics analysis of Cyclomulberrin


Physiochemical Properties
Molecular Weight 420.461 nRot 3
Heavy Atom Molecular Weight 396.269 nRig 24
Exact Molecular Weight 420.157 nRing 4
Solubility: LogS -3.282 nHRing 2
Solubility: LogP 5.731 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 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 62.565
nHD 3 BPOL 28.417
Medicinal Chemistry Properties
QED 0.485
Synth 3.829
Natural Product Likeliness 2.451
NR-PPAR-gamma 0.936
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.228
Pgp-sub 0.957
HIA 0.04
CACO-2 -4.909
Distribution
MDCK 0.0000109
BBB 0.004
PPB 0.866912
VDSS 0.855
Metabolism
FU 0.113155
CYP1A2-inh 0.498
CYP1A2-sub 0.309
CYP2c19-inh 0.935
CYP2c19-sub 0.06
CYP2c9-inh 0.889
CYP2c9-sub 0.956
CYP2d6-inh 0.732
CYP2d6-sub 0.267
CYP3a4-inh 0.296
CYP3a4-sub 0.127
Excretion
CL 3.277
T12 0.244
Toxicity
hERG 0.007
Ames 0.814
ROA 0.553
SkinSen 0.443
Carcinogencity 0.053
EI 0.673
Respiratory 0.687
NR-Aromatase 0.975
Antiviral Prediction
Antiviral Yes
Prediction 0.743913
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A database of all the medicinal plants having PAN India presence.
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