Chemoinformaics analysis of CANNABIGEROVARINIC-ACID


Molecular Weight 332.44 nRot 8
Heavy Atom Molecular Weight 304.216 nRig 9
Exact Molecular Weight 332.199 nRing 1
Solubility: LogS -3.197 nHRing 0
Solubility: LogP 6.713 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 55.2782
nHD 3 BPOL 28.9578
QED 0.586
Synth 2.835
Natural Product Likeliness 2.191
NR-PPAR-gamma 0.929
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.108
Pgp-sub 0.007
HIA 0.013
CACO-2 -5.01
MDCK 0.00000898
BBB 0.039
PPB 0.978111
VDSS 1.932
FU 0.0327706
CYP1A2-inh 0.24
CYP1A2-sub 0.188
CYP2c19-inh 0.055
CYP2c19-sub 0.06
CYP2c9-inh 0.67
CYP2c9-sub 0.416
CYP2d6-inh 0.831
CYP2d6-sub 0.136
CYP3a4-inh 0.047
CYP3a4-sub 0.035
CL 3.933
T12 0.658
hERG 0.029
Ames 0.004
ROA 0.369
SkinSen 0.23
Carcinogencity 0.144
EI 0.051
Respiratory 0.726
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.593843