Chemoinformaics analysis of Dihydroscandenolide


Molecular Weight 336.34 nRot 1
Heavy Atom Molecular Weight 316.18 nRig 21
Exact Molecular Weight 336.121 nRing 4
Solubility: LogS -2.252 nHRing 3
Solubility: LogP 1.359 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 44 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 47.3399
nHD 0 BPOL 29.6121
QED 0.62
Synth 5.988
Natural Product Likeliness 2.633
NR-PPAR-gamma 0.923
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.056
Pgp-sub 0.003
HIA 0.013
CACO-2 -5.112
MDCK 0.0000531
BBB 0.839
PPB 0.719931
VDSS 0.892
FU 0.390516
CYP1A2-inh 0.019
CYP1A2-sub 0.142
CYP2c19-inh 0.019
CYP2c19-sub 0.846
CYP2c9-inh 0.019
CYP2c9-sub 0.199
CYP2d6-inh 0.01
CYP2d6-sub 0.208
CYP3a4-inh 0.095
CYP3a4-sub 0.558
CL 11.869
T12 0.317
hERG 0.004
Ames 0.058
ROA 0.919
SkinSen 0.104
Carcinogencity 0.447
EI 0.017
Respiratory 0.236
NR-Aromatase 0.296
Antiviral Yes
Prediction 0.765302