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

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Chemoinformaics analysis of CANNABIELSOIN


Physiochemical Properties
Molecular Weight 330.468 nRot 5
Heavy Atom Molecular Weight 300.228 nRig 16
Exact Molecular Weight 330.219 nRing 3
Solubility: LogS -3.891 nHRing 1
Solubility: LogP 5.688 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 57.4798
nHD 2 BPOL 31.8322
Medicinal Chemistry Properties
QED 0.607
Synth 4.009
Natural Product Likeliness 2.446
NR-PPAR-gamma 0.465
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.822
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.636
Distribution
MDCK 0.0000189
BBB 0.38
PPB 0.960053
VDSS 4.293
Metabolism
FU 0.0244782
CYP1A2-inh 0.189
CYP1A2-sub 0.886
CYP2c19-inh 0.506
CYP2c19-sub 0.915
CYP2c9-inh 0.289
CYP2c9-sub 0.899
CYP2d6-inh 0.817
CYP2d6-sub 0.824
CYP3a4-inh 0.514
CYP3a4-sub 0.583
Excretion
CL 11.113
T12 0.092
Toxicity
hERG 0.047
Ames 0.078
ROA 0.804
SkinSen 0.349
Carcinogencity 0.038
EI 0.113
Respiratory 0.629
NR-Aromatase 0.937
Antiviral Prediction
Antiviral No
Prediction 0.742909
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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