Chemoinformaics analysis of 7-Alpha-Hydroxydehydrocostus-Lactone


Molecular Weight 246.306 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 19
Exact Molecular Weight 246.126 nRing 3
Solubility: LogS -3.189 nHRing 1
Solubility: LogP 1.961 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 39.4583
nHD 1 BPOL 20.6617
QED 0.404
Synth 4.813
Natural Product Likeliness 3.356
NR-PPAR-gamma 0.27
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.005
CACO-2 -4.572
MDCK 0.0000179
BBB 0.987
PPB 0.621556
VDSS 1.029
FU 0.404887
CYP1A2-inh 0.174
CYP1A2-sub 0.401
CYP2c19-inh 0.045
CYP2c19-sub 0.521
CYP2c9-inh 0.077
CYP2c9-sub 0.234
CYP2d6-inh 0.012
CYP2d6-sub 0.688
CYP3a4-inh 0.056
CYP3a4-sub 0.291
CL 10.275
T12 0.043
hERG 0.005
Ames 0.041
ROA 0.799
SkinSen 0.042
Carcinogencity 0.889
EI 0.099
Respiratory 0.555
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.793891