Chemoinformaics analysis of Hydroxysenegenin


Molecular Weight 518.691 nRot 3
Heavy Atom Molecular Weight 472.323 nRig 28
Exact Molecular Weight 518.324 nRing 5
Solubility: LogS -3.122 nHRing 0
Solubility: LogP 1.926 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 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 7 No. of Arom Bond 0
nHA 5 APOL 86.3865
nHD 5 BPOL 47.8835
QED 0.353
Synth 5.299
Natural Product Likeliness 2.879
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.086
HIA 0.035
CACO-2 -5.932
MDCK 0.00000567
BBB 0.574
PPB 0.813872
VDSS 0.474
FU 0.0856569
CYP1A2-inh 0.004
CYP1A2-sub 0.336
CYP2c19-inh 0.003
CYP2c19-sub 0.535
CYP2c9-inh 0.027
CYP2c9-sub 0.373
CYP2d6-inh 0.004
CYP2d6-sub 0.101
CYP3a4-inh 0.105
CYP3a4-sub 0.052
CL 1.176
T12 0.62
hERG 0.014
Ames 0.014
ROA 0.169
SkinSen 0.081
Carcinogencity 0.097
EI 0.032
Respiratory 0.973
NR-Aromatase 0.363
Antiviral Yes
Prediction 0.661002