Chemoinformaics analysis of Nigakilactones B


Molecular Weight 392.492 nRot 2
Heavy Atom Molecular Weight 360.236 nRig 22
Exact Molecular Weight 392.22 nRing 4
Solubility: LogS -3.96 nHRing 1
Solubility: LogP 1.743 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 62.8894
nHD 1 BPOL 39.0466
QED 0.727
Synth 5.281
Natural Product Likeliness 3.459
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0.032
HIA 0.046
CACO-2 -4.767
MDCK 0.0000319
BBB 0.975
PPB 0.799358
VDSS 0.862
FU 0.152405
CYP1A2-inh 0.007
CYP1A2-sub 0.436
CYP2c19-inh 0.012
CYP2c19-sub 0.917
CYP2c9-inh 0.017
CYP2c9-sub 0.07
CYP2d6-inh 0.002
CYP2d6-sub 0.236
CYP3a4-inh 0.453
CYP3a4-sub 0.61
CL 14.403
T12 0.086
hERG 0.031
Ames 0.008
ROA 0.299
SkinSen 0.102
Carcinogencity 0.024
EI 0.007
Respiratory 0.482
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.534858