Chemoinformaics analysis of CANNABIGEROLIC-ACID


Molecular Weight 360.494 nRot 10
Heavy Atom Molecular Weight 328.238 nRig 9
Exact Molecular Weight 360.23 nRing 1
Solubility: LogS -3.095 nHRing 0
Solubility: LogP 7.448 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 61.2854
nHD 3 BPOL 32.9706
QED 0.366
Synth 2.796
Natural Product Likeliness 2.147
NR-PPAR-gamma 0.945
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.117
Pgp-sub 0.003
HIA 0.01
CACO-2 -5.012
MDCK 0.0000164
BBB 0.044
PPB 0.9871
VDSS 2.985
FU 0.0299753
CYP1A2-inh 0.29
CYP1A2-sub 0.184
CYP2c19-inh 0.092
CYP2c19-sub 0.061
CYP2c9-inh 0.712
CYP2c9-sub 0.483
CYP2d6-inh 0.833
CYP2d6-sub 0.128
CYP3a4-inh 0.068
CYP3a4-sub 0.029
CL 3.16
T12 0.446
hERG 0.036
Ames 0.005
ROA 0.341
SkinSen 0.317
Carcinogencity 0.124
EI 0.066
Respiratory 0.81
NR-Aromatase 0.04
Antiviral Yes
Prediction 0.736747