Chemoinformaics analysis of CANNABIELSOIC-ACID-A


Molecular Weight 374.477 nRot 6
Heavy Atom Molecular Weight 344.237 nRig 17
Exact Molecular Weight 374.209 nRing 3
Solubility: LogS -3.582 nHRing 1
Solubility: LogP 5.509 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 60.7538
nHD 3 BPOL 32.7002
QED 0.507
Synth 4.18
Natural Product Likeliness 2.446
NR-PPAR-gamma 0.948
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.002
HIA 0.014
CACO-2 -4.931
MDCK 0.0000163
BBB 0.119
PPB 0.970866
VDSS 0.408
FU 0.0177498
CYP1A2-inh 0.053
CYP1A2-sub 0.85
CYP2c19-inh 0.026
CYP2c19-sub 0.457
CYP2c9-inh 0.198
CYP2c9-sub 0.179
CYP2d6-inh 0.148
CYP2d6-sub 0.153
CYP3a4-inh 0.056
CYP3a4-sub 0.137
CL 1.67
T12 0.149
hERG 0.048
Ames 0.011
ROA 0.608
SkinSen 0.044
Carcinogencity 0.06
EI 0.011
Respiratory 0.88
NR-Aromatase 0.469
Antiviral No
Prediction 0.658565