Chemoinformaics analysis of 9-Dehydrohecogenin


Molecular Weight 428.613 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 31
Exact Molecular Weight 428.293 nRing 6
Solubility: LogS -4.47 nHRing 2
Solubility: LogP 4.514 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 74.9697
nHD 1 BPOL 44.4683
QED 0.55
Synth 5.644
Natural Product Likeliness 3.342
NR-PPAR-gamma 0.86
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.904
Pgp-sub 0.997
HIA 0.007
CACO-2 -4.867
MDCK 0.0000108
BBB 0.785
PPB 0.829173
VDSS 2.041
FU 0.0398583
CYP1A2-inh 0.022
CYP1A2-sub 0.693
CYP2c19-inh 0.076
CYP2c19-sub 0.884
CYP2c9-inh 0.135
CYP2c9-sub 0.019
CYP2d6-inh 0.006
CYP2d6-sub 0.074
CYP3a4-inh 0.895
CYP3a4-sub 0.72
CL 17.073
T12 0.223
hERG 0.584
Ames 0.05
ROA 0.755
SkinSen 0.948
Carcinogencity 0.727
EI 0.308
Respiratory 0.99
NR-Aromatase 0.164
Antiviral Yes
Prediction 0.777202