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

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Chemoinformaics analysis of Cannabidiol


Physiochemical Properties
Molecular Weight 314.469 nRot 6
Heavy Atom Molecular Weight 284.229 nRig 13
Exact Molecular Weight 314.225 nRing 2
Solubility: LogS -2.857 nHRing 0
Solubility: LogP 6.517 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 56.6778
nHD 2 BPOL 30.0962
Medicinal Chemistry Properties
QED 0.511
Synth 3.461
Natural Product Likeliness 1.985
NR-PPAR-gamma 0.841
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.991
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.73
Distribution
MDCK 0.0000175
BBB 0.19
PPB 0.992966
VDSS 8.732
Metabolism
FU 0.00741971
CYP1A2-inh 0.728
CYP1A2-sub 0.927
CYP2c19-inh 0.938
CYP2c19-sub 0.85
CYP2c9-inh 0.617
CYP2c9-sub 0.962
CYP2d6-inh 0.803
CYP2d6-sub 0.841
CYP3a4-inh 0.576
CYP3a4-sub 0.394
Excretion
CL 4.332
T12 0.094
Toxicity
hERG 0.04
Ames 0.09
ROA 0.382
SkinSen 0.724
Carcinogencity 0.039
EI 0.511
Respiratory 0.879
NR-Aromatase 0.764
Antiviral Prediction
Antiviral No
Prediction 0.745339
OSADHI

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