Chemoinformaics analysis of 6,7-Dehydroferruginol


Molecular Weight 284.443 nRot 1
Heavy Atom Molecular Weight 256.219 nRig 16
Exact Molecular Weight 284.214 nRing 3
Solubility: LogS -5.909 nHRing 0
Solubility: LogP 5.934 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 52.8722
nHD 1 BPOL 28.0898
QED 0.709
Synth 3.789
Natural Product Likeliness 2.603
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.994
MDCK 0.0000166
BBB 0.097
PPB 0.983063
VDSS 4.413
FU 0.0266438
CYP1A2-inh 0.589
CYP1A2-sub 0.764
CYP2c19-inh 0.582
CYP2c19-sub 0.882
CYP2c9-inh 0.365
CYP2c9-sub 0.872
CYP2d6-inh 0.796
CYP2d6-sub 0.807
CYP3a4-inh 0.753
CYP3a4-sub 0.613
CL 10.089
T12 0.072
hERG 0.524
Ames 0.028
ROA 0.477
SkinSen 0.918
Carcinogencity 0.474
EI 0.903
Respiratory 0.961
NR-Aromatase 0.832
Antiviral No
Prediction 0.813802