Chemoinformaics analysis of Methylophiopogonone B


Molecular Weight 326.348 nRot 3
Heavy Atom Molecular Weight 308.204 nRig 18
Exact Molecular Weight 326.115 nRing 3
Solubility: LogS -3.978 nHRing 1
Solubility: LogP 3.782 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 47.7423
nHD 2 BPOL 22.3977
QED 0.771
Synth 2.511
Natural Product Likeliness 1.101
NR-PPAR-gamma 0.927
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.093
HIA 0.008
CACO-2 -4.776
MDCK 0.0000121
BBB 0.015
PPB 0.995485
VDSS 0.329
FU 0.0183267
CYP1A2-inh 0.668
CYP1A2-sub 0.929
CYP2c19-inh 0.822
CYP2c19-sub 0.107
CYP2c9-inh 0.893
CYP2c9-sub 0.851
CYP2d6-inh 0.48
CYP2d6-sub 0.695
CYP3a4-inh 0.258
CYP3a4-sub 0.62
CL 6.33
T12 0.694
hERG 0.007
Ames 0.111
ROA 0.703
SkinSen 0.836
Carcinogencity 0.452
EI 0.551
Respiratory 0.077
NR-Aromatase 0.819
Antiviral Yes
Prediction 0.780623