Chemoinformaics analysis of 16-Hydroxyingenol


Molecular Weight 364.438 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 19
Exact Molecular Weight 364.189 nRing 4
Solubility: LogS -2.852 nHRing 0
Solubility: LogP 0.478 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 56.8822
nHD 5 BPOL 28.9578
QED 0.433
Synth 6.555
Natural Product Likeliness 2.442
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.852
HIA 0.017
CACO-2 -5.576
MDCK 0.000296904
BBB 0.556
PPB 0.342974
VDSS 0.562
FU 0.347125
CYP1A2-inh 0.014
CYP1A2-sub 0.779
CYP2c19-inh 0.007
CYP2c19-sub 0.769
CYP2c9-inh 0.003
CYP2c9-sub 0.054
CYP2d6-inh 0.001
CYP2d6-sub 0.097
CYP3a4-inh 0.038
CYP3a4-sub 0.25
CL 2.697
T12 0.535
hERG 0.038
Ames 0.029
ROA 0.902
SkinSen 0.645
Carcinogencity 0.717
EI 0.029
Respiratory 0.983
NR-Aromatase 0.893
Antiviral Yes
Prediction 0.608414