Chemoinformaics analysis of 7beta-Hydroxyfagonene


Molecular Weight 435.561 nRot 3
Heavy Atom Molecular Weight 398.265 nRig 1
Exact Molecular Weight 435.262 nRing 7
Solubility: LogS -7.195 nHRing 2
Solubility: LogP 12.656 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 70.6633
nHD 2 BPOL 45.7727
QED 0.087
Synth 3.072
Natural Product Likeliness 0.648
NR-PPAR-gamma 0.473
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.012
HIA 0.004
CACO-2 -5.265
MDCK 0.00000388
BBB 0.001
PPB 0.982698
VDSS 2.042
FU 0.00553835
CYP1A2-inh 0.03
CYP1A2-sub 0.131
CYP2c19-inh 0.08
CYP2c19-sub 0.044
CYP2c9-inh 0.021
CYP2c9-sub 0.972
CYP2d6-inh 0.021
CYP2d6-sub 0.016
CYP3a4-inh 0.156
CYP3a4-sub 0.011
CL 5.649
T12 0.04
hERG 0.579
Ames 0.003
ROA 0.002
SkinSen 0.97
Carcinogencity 0.011
EI 0.885
Respiratory 0.665
NR-Aromatase 0.067
Antiviral Yes
Prediction 0.793551