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

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Chemoinformaics analysis of Commelinin


Physiochemical Properties
Molecular Weight 875.787 nRot 13
Heavy Atom Molecular Weight 836.475 nRig 39
Exact Molecular Weight 875.17 nRing 6
Solubility: LogS -3.42 nHRing 3
Solubility: LogP 1.824 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 61 No. of Aromatic Carbocycles 3
nHetero 22 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 21 No. of Arom Bond 23
nHA 20 APOL 110.877
nHD 12 BPOL 54.2431
Medicinal Chemistry Properties
QED 0.028
Synth 5.594
Natural Product Likeliness 1.281
NR-PPAR-gamma 0.863
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.992
HIA 0.788
CACO-2 -7.076
Distribution
MDCK 0.0000244
BBB 0.025
PPB 0.949395
VDSS 0.574
Metabolism
FU 0.0879708
CYP1A2-inh 0.163
CYP1A2-sub 0.004
CYP2c19-inh 0.026
CYP2c19-sub 0.04
CYP2c9-inh 0.028
CYP2c9-sub 0.191
CYP2d6-inh 0.044
CYP2d6-sub 0.116
CYP3a4-inh 0.029
CYP3a4-sub 0.003
Excretion
CL 2.392
T12 0.964
Toxicity
hERG 0.059
Ames 0.563
ROA 0.033
SkinSen 0.939
Carcinogencity 0.131
EI 0.484
Respiratory 0.008
NR-Aromatase 0.57
Antiviral Prediction
Antiviral Yes
Prediction 0.77461
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A database of all the medicinal plants having PAN India presence.
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