Chemoinformaics analysis of ALPHA-NEPETALACTONE


Molecular Weight 166.22 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 11
Exact Molecular Weight 166.099 nRing 2
Solubility: LogS -1.924 nHRing 1
Solubility: LogP 2.334 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.6391
nHD 0 BPOL 16.6489
QED 0.515
Synth 4.123
Natural Product Likeliness 2.706
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.457
MDCK 0.0000193
BBB 0.996
PPB 0.306856
VDSS 1.015
FU 0.73128
CYP1A2-inh 0.512
CYP1A2-sub 0.453
CYP2c19-inh 0.178
CYP2c19-sub 0.858
CYP2c9-inh 0.048
CYP2c9-sub 0.194
CYP2d6-inh 0.006
CYP2d6-sub 0.351
CYP3a4-inh 0.142
CYP3a4-sub 0.458
CL 8.369
T12 0.622
hERG 0.018
Ames 0.011
ROA 0.072
SkinSen 0.906
Carcinogencity 0.939
EI 0.839
Respiratory 0.534
NR-Aromatase 0.003
Antiviral No
Prediction 0.918926