Chemoinformaics analysis of Nigakilactone-M,N,H,J,K,L


Molecular Weight 424.49 nRot 2
Heavy Atom Molecular Weight 392.234 nRig 22
Exact Molecular Weight 424.21 nRing 4
Solubility: LogS -2.217 nHRing 1
Solubility: LogP 0.672 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 8 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 8 No. of Arom Bond 0
nHA 8 APOL 64.4934
nHD 3 BPOL 39.0466
QED 0.55
Synth 5.42
Natural Product Likeliness 3.341
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.996
Pgp-sub 0.564
HIA 0.752
CACO-2 -4.922
MDCK 0.0000245
BBB 0.927
PPB 0.417376
VDSS 0.501
FU 0.435261
CYP1A2-inh 0.004
CYP1A2-sub 0.388
CYP2c19-inh 0.012
CYP2c19-sub 0.825
CYP2c9-inh 0.007
CYP2c9-sub 0.064
CYP2d6-inh 0.002
CYP2d6-sub 0.129
CYP3a4-inh 0.323
CYP3a4-sub 0.672
CL 4.049
T12 0.123
hERG 0.027
Ames 0.015
ROA 0.613
SkinSen 0.049
Carcinogencity 0.085
EI 0.006
Respiratory 0.405
NR-Aromatase 0.771
Antiviral Yes
Prediction 0.681528