Chemoinformaics analysis of 11beta,13-Dihydrolactucin


Molecular Weight 278.304 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 16
Exact Molecular Weight 278.115 nRing 3
Solubility: LogS -2.472 nHRing 1
Solubility: LogP -0.325 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 41.0623
nHD 2 BPOL 21.5297
QED 0.703
Synth 4.616
Natural Product Likeliness 1.966
NR-PPAR-gamma 0.511
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.853
HIA 0.099
CACO-2 -4.998
MDCK 0.00000479
BBB 0.608
PPB 0.35958
VDSS 0.805
FU 0.471075
CYP1A2-inh 0.036
CYP1A2-sub 0.738
CYP2c19-inh 0.012
CYP2c19-sub 0.89
CYP2c9-inh 0.002
CYP2c9-sub 0.876
CYP2d6-inh 0.002
CYP2d6-sub 0.183
CYP3a4-inh 0.009
CYP3a4-sub 0.385
CL 2.72
T12 0.241
hERG 0.023
Ames 0.13
ROA 0.498
SkinSen 0.16
Carcinogencity 0.06
EI 0.011
Respiratory 0.04
NR-Aromatase 0.868
Antiviral Yes
Prediction 0.746401