Chemoinformaics analysis of FERNA-7,9(11)-DIENE


Molecular Weight 408.714 nRot 1
Heavy Atom Molecular Weight 360.33 nRig 25
Exact Molecular Weight 408.376 nRing 5
Solubility: LogS -7.168 nHRing 0
Solubility: LogP 8.268 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 82.1061
nHD 0 BPOL 48.1539
QED 0.406
Synth 4.77
Natural Product Likeliness 3.239
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.867
Pgp-sub 0
HIA 0.034
CACO-2 -4.997
MDCK 0.00000417
BBB 0.029
PPB 0.979742
VDSS 2.947
FU 0.0178235
CYP1A2-inh 0.035
CYP1A2-sub 0.433
CYP2c19-inh 0.091
CYP2c19-sub 0.98
CYP2c9-inh 0.106
CYP2c9-sub 0.422
CYP2d6-inh 0.126
CYP2d6-sub 0.549
CYP3a4-inh 0.325
CYP3a4-sub 0.883
CL 13.338
T12 0.009
hERG 0.518
Ames 0.009
ROA 0.048
SkinSen 0.93
Carcinogencity 0.072
EI 0.078
Respiratory 0.972
NR-Aromatase 0.593
Antiviral No
Prediction 0.528813