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

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Chemoinformaics analysis of CANNABINOL


Physiochemical Properties
Molecular Weight 310.437 nRot 4
Heavy Atom Molecular Weight 284.229 nRig 16
Exact Molecular Weight 310.193 nRing 3
Solubility: LogS -6.181 nHRing 1
Solubility: LogP 6.681 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 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 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 54.0106
nHD 1 BPOL 27.8194
Medicinal Chemistry Properties
QED 0.731
Synth 2.464
Natural Product Likeliness 1.194
NR-PPAR-gamma 0.92
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.002
HIA 0.005
CACO-2 -5.045
Distribution
MDCK 0.0000128
BBB 0.26
PPB 0.996377
VDSS 2.688
Metabolism
FU 0.0103253
CYP1A2-inh 0.792
CYP1A2-sub 0.791
CYP2c19-inh 0.886
CYP2c19-sub 0.162
CYP2c9-inh 0.551
CYP2c9-sub 0.878
CYP2d6-inh 0.808
CYP2d6-sub 0.879
CYP3a4-inh 0.325
CYP3a4-sub 0.585
Excretion
CL 4.029
T12 0.07
Toxicity
hERG 0.05
Ames 0.042
ROA 0.055
SkinSen 0.113
Carcinogencity 0.065
EI 0.475
Respiratory 0.371
NR-Aromatase 0.749
Antiviral Prediction
Antiviral No
Prediction 0.642792
OSADHI

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