Chemoinformaics analysis of sesquicannabigerol


Molecular Weight 384.604 nRot 12
Heavy Atom Molecular Weight 344.284 nRig 9
Exact Molecular Weight 384.303 nRing 1
Solubility: LogS -3.937 nHRing 0
Solubility: LogP 9.45 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 71.6957
nHD 2 BPOL 40.1283
QED 0.285
Synth 2.863
Natural Product Likeliness 1.656
NR-PPAR-gamma 0.942
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.782
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.817
MDCK 0.0000177
BBB 0.128
PPB 0.976079
VDSS 11.172
FU 0.0355637
CYP1A2-inh 0.776
CYP1A2-sub 0.165
CYP2c19-inh 0.767
CYP2c19-sub 0.103
CYP2c9-inh 0.549
CYP2c9-sub 0.98
CYP2d6-inh 0.818
CYP2d6-sub 0.31
CYP3a4-inh 0.382
CYP3a4-sub 0.121
CL 10.908
T12 0.084
hERG 0.072
Ames 0.006
ROA 0.017
SkinSen 0.949
Carcinogencity 0.081
EI 0.732
Respiratory 0.046
NR-Aromatase 0.734
Antiviral No
Prediction 0.545008