Chemoinformaics analysis of Hydroxymetasequirin A


Molecular Weight 334.324 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 17
Exact Molecular Weight 334.105 nRing 3
Solubility: LogS -2.422 nHRing 1
Solubility: LogP 0.419 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 46.0063
nHD 6 BPOL 19.7937
QED 0.463
Synth 3.886
Natural Product Likeliness 1.305
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.131
HIA 0.473
CACO-2 -5.625
MDCK 0.00000535
BBB 0.078
PPB 0.873931
VDSS 0.666
FU 0.189257
CYP1A2-inh 0.077
CYP1A2-sub 0.075
CYP2c19-inh 0.024
CYP2c19-sub 0.052
CYP2c9-inh 0.163
CYP2c9-sub 0.479
CYP2d6-inh 0.082
CYP2d6-sub 0.237
CYP3a4-inh 0.123
CYP3a4-sub 0.147
CL 15.032
T12 0.846
hERG 0.034
Ames 0.483
ROA 0.21
SkinSen 0.948
Carcinogencity 0.263
EI 0.917
Respiratory 0.212
NR-Aromatase 0.516
Antiviral Yes
Prediction 0.749358