Chemoinformaics analysis of Laciniatafuranone H


Molecular Weight 250.338 nRot 3
Heavy Atom Molecular Weight 228.162 nRig 13
Exact Molecular Weight 250.157 nRing 2
Solubility: LogS -3.474 nHRing 2
Solubility: LogP 2.787 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 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 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 42.1254
nHD 0 BPOL 26.4106
QED 0.722
Synth 4.803
Natural Product Likeliness 2.674
NR-PPAR-gamma 0.092
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.241
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.504
MDCK 0.0000226
BBB 0.882
PPB 0.444878
VDSS 1.108
FU 0.580111
CYP1A2-inh 0.017
CYP1A2-sub 0.888
CYP2c19-inh 0.032
CYP2c19-sub 0.902
CYP2c9-inh 0.02
CYP2c9-sub 0.058
CYP2d6-inh 0.006
CYP2d6-sub 0.299
CYP3a4-inh 0.64
CYP3a4-sub 0.627
CL 12.266
T12 0.695
hERG 0.019
Ames 0.183
ROA 0.795
SkinSen 0.713
Carcinogencity 0.941
EI 0.87
Respiratory 0.972
NR-Aromatase 0.577
Antiviral Yes
Prediction 0.896317