Chemoinformaics analysis of Diosgenone,4-dimethyl-


Molecular Weight 454.651 nRot 0
Heavy Atom Molecular Weight 412.315 nRig 32
Exact Molecular Weight 454.308 nRing 6
Solubility: LogS -6.018 nHRing 2
Solubility: LogP 5.634 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 79.6433
nHD 1 BPOL 46.4747
QED 0.346
Synth 5.508
Natural Product Likeliness 2.837
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.99
Pgp-sub 0
HIA 0.005
CACO-2 -4.942
MDCK 0.0000288
BBB 0.404
PPB 0.971856
VDSS 1.089
FU 0.0219056
CYP1A2-inh 0.01
CYP1A2-sub 0.712
CYP2c19-inh 0.257
CYP2c19-sub 0.945
CYP2c9-inh 0.228
CYP2c9-sub 0.089
CYP2d6-inh 0.019
CYP2d6-sub 0.298
CYP3a4-inh 0.724
CYP3a4-sub 0.605
CL 14.027
T12 0.014
hERG 0.005
Ames 0.061
ROA 0.424
SkinSen 0.049
Carcinogencity 0.177
EI 0.013
Respiratory 0.898
NR-Aromatase 0.799
Antiviral Yes
Prediction 0.749926