Chemoinformaics analysis of Cannabicoumaronic-Acid


Molecular Weight 244.224 nRot 4
Heavy Atom Molecular Weight 236.16 nRig 10
Exact Molecular Weight 244.004 nRing 1
Solubility: LogS -1.14 nHRing 0
Solubility: LogP -0.099 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 4 APOL 28.0763
nHD 2 BPOL 17.2857
QED 0.604
Synth 2.082
Natural Product Likeliness 0.688
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.788
CACO-2 -5.473
MDCK 0.0000123
BBB 0.026
PPB 0.990621
VDSS 0.215
FU 0.014265
CYP1A2-inh 0.038
CYP1A2-sub 0.061
CYP2c19-inh 0.057
CYP2c19-sub 0.048
CYP2c9-inh 0.084
CYP2c9-sub 0.743
CYP2d6-inh 0.018
CYP2d6-sub 0.12
CYP3a4-inh 0.011
CYP3a4-sub 0.022
CL 1.15
T12 0.578
hERG 0.012
Ames 0.004
ROA 0.478
SkinSen 0.951
Carcinogencity 0.057
EI 0.976
Respiratory 0.934
NR-Aromatase 0.005
Antiviral No
Prediction 0.936491