Chemoinformaics analysis of 14-DEOXY-11-OXOANDROGRAPHOLIDE


Molecular Weight 348.439 nRot 4
Heavy Atom Molecular Weight 320.215 nRig 17
Exact Molecular Weight 348.194 nRing 3
Solubility: LogS -3.736 nHRing 1
Solubility: LogP 1.992 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 56.0802
nHD 2 BPOL 31.5618
QED 0.778
Synth 4.42
Natural Product Likeliness 1.767
NR-PPAR-gamma 0.527
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.147
Pgp-sub 0.111
HIA 0.134
CACO-2 -5.148
MDCK 0.0000123
BBB 0.34
PPB 0.927776
VDSS 0.974
FU 0.0792677
CYP1A2-inh 0.023
CYP1A2-sub 0.299
CYP2c19-inh 0.03
CYP2c19-sub 0.641
CYP2c9-inh 0.11
CYP2c9-sub 0.273
CYP2d6-inh 0.029
CYP2d6-sub 0.367
CYP3a4-inh 0.055
CYP3a4-sub 0.327
CL 16.588
T12 0.845
hERG 0.008
Ames 0.019
ROA 0.378
SkinSen 0.162
Carcinogencity 0.527
EI 0.018
Respiratory 0.916
NR-Aromatase 0.446
Antiviral Yes
Prediction 0.675011