Chemoinformaics analysis of 16-Acetoxy-7-O-Acetylhorminone


Molecular Weight 432.513 nRot 4
Heavy Atom Molecular Weight 400.257 nRig 19
Exact Molecular Weight 432.215 nRing 3
Solubility: LogS -3.88 nHRing 0
Solubility: LogP 5.003 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 67.0314
nHD 1 BPOL 39.0466
QED 0.272
Synth 4.478
Natural Product Likeliness 2.243
NR-PPAR-gamma 0.387
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.074
Pgp-sub 0.015
HIA 0.271
CACO-2 -4.936
MDCK 0.0000232
BBB 0.295
PPB 0.885217
VDSS 1.562
FU 0.243804
CYP1A2-inh 0.085
CYP1A2-sub 0.109
CYP2c19-inh 0.083
CYP2c19-sub 0.226
CYP2c9-inh 0.492
CYP2c9-sub 0.903
CYP2d6-inh 0.08
CYP2d6-sub 0.144
CYP3a4-inh 0.225
CYP3a4-sub 0.481
CL 1.626
T12 0.685
hERG 0.01
Ames 0.015
ROA 0.518
SkinSen 0.638
Carcinogencity 0.8
EI 0.524
Respiratory 0.936
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.811685