Chemoinformaics analysis of 12-Hydroxyamoorastatone


Molecular Weight 532.586 nRot 2
Heavy Atom Molecular Weight 496.298 nRig 32
Exact Molecular Weight 532.231 nRing 6
Solubility: LogS -4.116 nHRing 2
Solubility: LogP 0.63 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 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 1
No. of Carbon atom 28 No. of Saturated Rings 5
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 43.9275
QED 0.403
Synth 6.463
Natural Product Likeliness 3.142
NR-PPAR-gamma 0.503
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.039
Pgp-sub 0.997
HIA 0.702
CACO-2 -5.299
MDCK 0.000106227
BBB 0.556
PPB 0.432345
VDSS 1.002
FU 0.480144
CYP1A2-inh 0.001
CYP1A2-sub 0.087
CYP2c19-inh 0.002
CYP2c19-sub 0.289
CYP2c9-inh 0.004
CYP2c9-sub 0.059
CYP2d6-inh 0.007
CYP2d6-sub 0.119
CYP3a4-inh 0.052
CYP3a4-sub 0.21
CL 3.739
T12 0.102
hERG 0.005
Ames 0.059
ROA 0.936
SkinSen 0.011
Carcinogencity 0.073
EI 0.016
Respiratory 0.983
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.823008