Chemoinformaics analysis of Cannabidiolic-Acid-Tetrahydro-Cannabitriol-Ester


Molecular Weight 358.478 nRot 7
Heavy Atom Molecular Weight 328.238 nRig 14
Exact Molecular Weight 358.214 nRing 2
Solubility: LogS -3.006 nHRing 0
Solubility: LogP 6.395 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 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 30 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 59.9518
nHD 3 BPOL 30.9642
QED 0.441
Synth 3.626
Natural Product Likeliness 2.259
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.038
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.85
MDCK 0.0000135
BBB 0.026
PPB 0.995768
VDSS 2.144
FU 0.00758883
CYP1A2-inh 0.121
CYP1A2-sub 0.906
CYP2c19-inh 0.086
CYP2c19-sub 0.167
CYP2c9-inh 0.639
CYP2c9-sub 0.489
CYP2d6-inh 0.493
CYP2d6-sub 0.15
CYP3a4-inh 0.108
CYP3a4-sub 0.115
CL 1.041
T12 0.156
hERG 0.045
Ames 0.023
ROA 0.449
SkinSen 0.118
Carcinogencity 0.112
EI 0.014
Respiratory 0.909
NR-Aromatase 0.204
Antiviral No
Prediction 0.684852