Chemoinformaics analysis of CANNABICHROMEVARINIC-ACID


Molecular Weight 330.424 nRot 5
Heavy Atom Molecular Weight 304.216 nRig 14
Exact Molecular Weight 330.183 nRing 2
Solubility: LogS -3.176 nHRing 0
Solubility: LogP 5.557 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 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 26 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 53.9446
nHD 3 BPOL 26.9514
QED 0.68
Synth 3.681
Natural Product Likeliness 2.313
NR-PPAR-gamma 0.948
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.847
MDCK 0.0000107
BBB 0.019
PPB 0.992737
VDSS 1.122
FU 0.00921138
CYP1A2-inh 0.107
CYP1A2-sub 0.917
CYP2c19-inh 0.059
CYP2c19-sub 0.134
CYP2c9-inh 0.574
CYP2c9-sub 0.428
CYP2d6-inh 0.363
CYP2d6-sub 0.151
CYP3a4-inh 0.062
CYP3a4-sub 0.132
CL 1.038
T12 0.285
hERG 0.033
Ames 0.021
ROA 0.402
SkinSen 0.086
Carcinogencity 0.174
EI 0.013
Respiratory 0.917
NR-Aromatase 0.025
Antiviral No
Prediction 0.734806