Chemoinformaics analysis of 11,13-Dehydrolanuginolide


Molecular Weight 306.358 nRot 1
Heavy Atom Molecular Weight 284.182 nRig 19
Exact Molecular Weight 306.147 nRing 3
Solubility: LogS -3.452 nHRing 2
Solubility: LogP 1.721 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 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 47.0694
nHD 0 BPOL 29.0146
QED 0.322
Synth 4.853
Natural Product Likeliness 3.764
NR-PPAR-gamma 0.868
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.031
Pgp-sub 0
HIA 0.551
CACO-2 -4.778
MDCK 0.000038
BBB 0.847
PPB 0.666491
VDSS 1.344
FU 0.386912
CYP1A2-inh 0.071
CYP1A2-sub 0.082
CYP2c19-inh 0.038
CYP2c19-sub 0.388
CYP2c9-inh 0.053
CYP2c9-sub 0.036
CYP2d6-inh 0.231
CYP2d6-sub 0.165
CYP3a4-inh 0.29
CYP3a4-sub 0.265
CL 5.584
T12 0.771
hERG 0.034
Ames 0.133
ROA 0.745
SkinSen 0.746
Carcinogencity 0.175
EI 0.531
Respiratory 0.975
NR-Aromatase 0.76
Antiviral Yes
Prediction 0.881179