Chemoinformaics analysis of  Lacinilene-C-7-Methyl-Ether


Molecular Weight 260.333 nRot 2
Heavy Atom Molecular Weight 240.173 nRig 13
Exact Molecular Weight 260.141 nRing 2
Solubility: LogS -4.058 nHRing 0
Solubility: LogP 3.146 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 42.4619
nHD 1 BPOL 22.6681
QED 0.844
Synth 3.497
Natural Product Likeliness 1.33
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.131
Pgp-sub 0.756
HIA 0.014
CACO-2 -4.753
MDCK 0.0000171
BBB 0.955
PPB 0.741845
VDSS 1.778
FU 0.238475
CYP1A2-inh 0.558
CYP1A2-sub 0.516
CYP2c19-inh 0.369
CYP2c19-sub 0.9
CYP2c9-inh 0.078
CYP2c9-sub 0.309
CYP2d6-inh 0.029
CYP2d6-sub 0.4
CYP3a4-inh 0.143
CYP3a4-sub 0.912
CL 6.666
T12 0.813
hERG 0.025
Ames 0.31
ROA 0.132
SkinSen 0.782
Carcinogencity 0.347
EI 0.056
Respiratory 0.902
NR-Aromatase 0.174
Antiviral Yes
Prediction 0.699271