Chemoinformaics analysis of ACETYLDIHYDROMICROMELIN A


Molecular Weight 332.308 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 20
Exact Molecular Weight 332.09 nRing 4
Solubility: LogS -3.743 nHRing 3
Solubility: LogP 1.834 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 44.6727
nHD 0 BPOL 26.4673
QED 0.482
Synth 4.093
Natural Product Likeliness 1.758
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.16
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.797
MDCK 0.0000604
BBB 0.392
PPB 0.524091
VDSS 0.918
FU 0.434439
CYP1A2-inh 0.134
CYP1A2-sub 0.955
CYP2c19-inh 0.052
CYP2c19-sub 0.585
CYP2c9-inh 0.02
CYP2c9-sub 0.115
CYP2d6-inh 0.046
CYP2d6-sub 0.606
CYP3a4-inh 0.094
CYP3a4-sub 0.526
CL 5.059
T12 0.392
hERG 0.023
Ames 0.736
ROA 0.309
SkinSen 0.163
Carcinogencity 0.898
EI 0.065
Respiratory 0.321
NR-Aromatase 0.549
Antiviral Yes
Prediction 0.800133