Chemoinformaics analysis of Hop-21(22)-ene solution


Molecular Weight 410.73 nRot 0
Heavy Atom Molecular Weight 360.33 nRig 26
Exact Molecular Weight 410.391 nRing 5
Solubility: LogS -7.458 nHRing 0
Solubility: LogP 8.006 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 83.4397
nHD 0 BPOL 50.1604
QED 0.349
Synth 4.57
Natural Product Likeliness 2.352
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0
HIA 0.007
CACO-2 -5.084
MDCK 0.00000732
BBB 0.019
PPB 0.93708
VDSS 2.961
FU 0.0179158
CYP1A2-inh 0.035
CYP1A2-sub 0.419
CYP2c19-inh 0.085
CYP2c19-sub 0.965
CYP2c9-inh 0.085
CYP2c9-sub 0.651
CYP2d6-inh 0.065
CYP2d6-sub 0.788
CYP3a4-inh 0.236
CYP3a4-sub 0.373
CL 4.607
T12 0.036
hERG 0.094
Ames 0.001
ROA 0.075
SkinSen 0.675
Carcinogencity 0.012
EI 0.902
Respiratory 0.373
NR-Aromatase 0.025
Antiviral No
Prediction 0.660235