Chemoinformaics analysis of MARSTENACIGENIN A


Molecular Weight 498.66 nRot 4
Heavy Atom Molecular Weight 456.324 nRig 28
Exact Molecular Weight 498.298 nRing 5
Solubility: LogS -3.924 nHRing 0
Solubility: LogP 2.44 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 82.9173
nHD 5 BPOL 43.0027
QED 0.407
Synth 5.015
Natural Product Likeliness 2.233
NR-PPAR-gamma 0.578
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.987
Pgp-sub 0.046
HIA 0.471
CACO-2 -4.969
MDCK 0.0000191
BBB 0.992
PPB 0.915884
VDSS 1.333
FU 0.0406326
CYP1A2-inh 0.014
CYP1A2-sub 0.827
CYP2c19-inh 0.032
CYP2c19-sub 0.78
CYP2c9-inh 0.064
CYP2c9-sub 0.207
CYP2d6-inh 0.003
CYP2d6-sub 0.219
CYP3a4-inh 0.219
CYP3a4-sub 0.587
CL 7.398
T12 0.079
hERG 0.21
Ames 0.051
ROA 0.198
SkinSen 0.856
Carcinogencity 0.165
EI 0.009
Respiratory 0.967
NR-Aromatase 0.935
Antiviral Yes
Prediction 0.841024