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

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Chemoinformaics analysis of cannabinerolic-acid


Physiochemical Properties
Molecular Weight 410.422 nRot 2
Heavy Atom Molecular Weight 388.246 nRig 2
Exact Molecular Weight 410.137 nRing 5
Solubility: LogS -7.013 nHRing 3
Solubility: LogP 8.503 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 58.6934
nHD 1 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.148
Synth 2.147
Natural Product Likeliness 0.573
NR-PPAR-gamma 0.097
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.01
HIA 0.002
CACO-2 -4.779
Distribution
MDCK 0.0000141
BBB 0.056
PPB 0.976583
VDSS 3.177
Metabolism
FU 0.01829
CYP1A2-inh 0.402
CYP1A2-sub 0.169
CYP2c19-inh 0.412
CYP2c19-sub 0.057
CYP2c9-inh 0.193
CYP2c9-sub 0.939
CYP2d6-inh 0.29
CYP2d6-sub 0.06
CYP3a4-inh 0.428
CYP3a4-sub 0.045
Excretion
CL 6.742
T12 0.165
Toxicity
hERG 0.287
Ames 0.004
ROA 0.019
SkinSen 0.972
Carcinogencity 0.106
EI 0.96
Respiratory 0.604
NR-Aromatase 0.228
Antiviral Prediction
Antiviral Yes
Prediction 0.707599
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A database of all the medicinal plants having PAN India presence.
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