Chemoinformaics analysis of 11beta,13-Dihydro-8-deoxylactucin


Molecular Weight 262.305 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 262.121 nRing 3
Solubility: LogS -2.477 nHRing 1
Solubility: LogP 1.592 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 4 APOL 40.2603
nHD 1 BPOL 21.5297
QED 0.789
Synth 4.752
Natural Product Likeliness 1.477
NR-PPAR-gamma 0.648
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.005
HIA 0.012
CACO-2 -4.67
MDCK 0.0000118
BBB 0.2
PPB 0.767971
VDSS 1.037
FU 0.136869
CYP1A2-inh 0.03
CYP1A2-sub 0.641
CYP2c19-inh 0.016
CYP2c19-sub 0.703
CYP2c9-inh 0.013
CYP2c9-sub 0.461
CYP2d6-inh 0.005
CYP2d6-sub 0.265
CYP3a4-inh 0.124
CYP3a4-sub 0.367
CL 13.679
T12 0.766
hERG 0.001
Ames 0.009
ROA 0.626
SkinSen 0.442
Carcinogencity 0.583
EI 0.034
Respiratory 0.563
NR-Aromatase 0.694
Antiviral Yes
Prediction 0.687953