Chemoinformaics analysis of CANNABICYCLOLIC-ACID


Molecular Weight 358.478 nRot 5
Heavy Atom Molecular Weight 328.238 nRig 18
Exact Molecular Weight 358.214 nRing 4
Solubility: LogS -3.107 nHRing 1
Solubility: LogP 6.574 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 2
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 2 BPOL 32.7002
QED 0.717
Synth 4.133
Natural Product Likeliness 2.146
NR-PPAR-gamma 0.974
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.163
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.922
MDCK 0.0000208
BBB 0.162
PPB 0.997351
VDSS 0.349
FU 0.0103572
CYP1A2-inh 0.048
CYP1A2-sub 0.784
CYP2c19-inh 0.043
CYP2c19-sub 0.533
CYP2c9-inh 0.301
CYP2c9-sub 0.735
CYP2d6-inh 0.129
CYP2d6-sub 0.107
CYP3a4-inh 0.049
CYP3a4-sub 0.118
CL 1.492
T12 0.066
hERG 0.043
Ames 0.011
ROA 0.589
SkinSen 0.048
Carcinogencity 0.037
EI 0.009
Respiratory 0.948
NR-Aromatase 0.785
Antiviral Yes
Prediction 0.667908