Chemoinformaics analysis of 12-a-Hydroxyamoorastatin


Molecular Weight 532.586 nRot 2
Heavy Atom Molecular Weight 496.298 nRig 33
Exact Molecular Weight 532.231 nRing 7
Solubility: LogS -3.11 nHRing 3
Solubility: LogP 0.782 No. of Aliphatic Rings 6
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 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 10 No. of Arom Bond 5
nHA 10 APOL 78.7845
nHD 4 BPOL 44.7955
QED 0.318
Synth 7.043
Natural Product Likeliness 3.627
NR-PPAR-gamma 0.932
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.995
HIA 0.56
CACO-2 -5.333
MDCK 0.0000734
BBB 0.709
PPB 0.374983
VDSS 1.06
FU 0.536976
CYP1A2-inh 0.001
CYP1A2-sub 0.06
CYP2c19-inh 0.002
CYP2c19-sub 0.298
CYP2c9-inh 0.006
CYP2c9-sub 0.039
CYP2d6-inh 0.011
CYP2d6-sub 0.154
CYP3a4-inh 0.028
CYP3a4-sub 0.247
CL 3.964
T12 0.066
hERG 0.116
Ames 0.048
ROA 0.979
SkinSen 0.061
Carcinogencity 0.091
EI 0.019
Respiratory 0.985
NR-Aromatase 0.356
Antiviral Yes
Prediction 0.826629