Chemoinformaics analysis of delta9-tetrahydrocannabinol


Molecular Weight 314.469 nRot 4
Heavy Atom Molecular Weight 284.229 nRig 16
Exact Molecular Weight 314.225 nRing 3
Solubility: LogS -2.006 nHRing 1
Solubility: LogP 7.228 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 56.6778
nHD 1 BPOL 31.8322
QED 0.567
Synth 3.439
Natural Product Likeliness 2.306
NR-PPAR-gamma 0.461
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.807
MDCK 0.0000141
BBB 0.261
PPB 0.998736
VDSS 8.804
FU 0.0174261
CYP1A2-inh 0.231
CYP1A2-sub 0.9
CYP2c19-inh 0.844
CYP2c19-sub 0.896
CYP2c9-inh 0.482
CYP2c9-sub 0.965
CYP2d6-inh 0.587
CYP2d6-sub 0.174
CYP3a4-inh 0.456
CYP3a4-sub 0.725
CL 3.088
T12 0.065
hERG 0.035
Ames 0.023
ROA 0.451
SkinSen 0.101
Carcinogencity 0.071
EI 0.021
Respiratory 0.915
NR-Aromatase 0.75
Antiviral No
Prediction 0.787081