Chemoinformaics analysis of 1alpha-Methoxy-1,2-Dihydroazadiradione


Molecular Weight 498.616 nRot 3
Heavy Atom Molecular Weight 460.312 nRig 30
Exact Molecular Weight 498.262 nRing 6
Solubility: LogS -3.934 nHRing 2
Solubility: LogP 3.203 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 79.3821
nHD 0 BPOL 47.6699
QED 0.448
Synth 5.792
Natural Product Likeliness 3.156
NR-PPAR-gamma 0.939
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.988
Pgp-sub 0.003
HIA 0.026
CACO-2 -5.186
MDCK 0.000031
BBB 0.899
PPB 0.802246
VDSS 1.991
FU 0.2979
CYP1A2-inh 0.006
CYP1A2-sub 0.163
CYP2c19-inh 0.016
CYP2c19-sub 0.918
CYP2c9-inh 0.194
CYP2c9-sub 0.037
CYP2d6-inh 0.01
CYP2d6-sub 0.347
CYP3a4-inh 0.252
CYP3a4-sub 0.754
CL 12.894
T12 0.051
hERG 0.005
Ames 0.022
ROA 0.994
SkinSen 0.047
Carcinogencity 0.066
EI 0.163
Respiratory 0.987
NR-Aromatase 0.82
Antiviral Yes
Prediction 0.822618