Chemoinformaics analysis of 6-O-isovaleryldihydrohelenalin


Molecular Weight 348.439 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 18
Exact Molecular Weight 348.194 nRing 3
Solubility: LogS -3.232 nHRing 1
Solubility: LogP 2.828 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 56.0802
nHD 0 BPOL 34.1658
QED 0.579
Synth 4.661
Natural Product Likeliness 2.603
NR-PPAR-gamma 0.06
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.336
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.636
MDCK 0.0000175
BBB 0.986
PPB 0.643056
VDSS 0.834
FU 0.342047
CYP1A2-inh 0.026
CYP1A2-sub 0.131
CYP2c19-inh 0.058
CYP2c19-sub 0.89
CYP2c9-inh 0.05
CYP2c9-sub 0.305
CYP2d6-inh 0.004
CYP2d6-sub 0.073
CYP3a4-inh 0.757
CYP3a4-sub 0.517
CL 17.207
T12 0.308
hERG 0.001
Ames 0.01
ROA 0.871
SkinSen 0.034
Carcinogencity 0.746
EI 0.069
Respiratory 0.91
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.695918