Chemoinformaics analysis of Inerminoside C heptaacetate


Molecular Weight 968.952 nRot 21
Heavy Atom Molecular Weight 908.472 nRig 32
Exact Molecular Weight 968.353 nRing 4
Solubility: LogS -4.025 nHRing 3
Solubility: LogP 2.978 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 128 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 68 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 2
No. of Carbon atom 45 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 22 APOL 133.604
nHD 1 BPOL 90.5724
QED 0.075
Synth 6.217
Natural Product Likeliness 2.111
NR-PPAR-gamma 0.03
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.841
HIA 0.921
CACO-2 -5.38
MDCK 0.000458034
BBB 0.081
PPB 0.34589
VDSS 1.209
FU 0.233288
CYP1A2-inh 0.003
CYP1A2-sub 0.005
CYP2c19-inh 0.013
CYP2c19-sub 0.046
CYP2c9-inh 0.017
CYP2c9-sub 0.002
CYP2d6-inh 0.919
CYP2d6-sub 0.011
CYP3a4-inh 0.333
CYP3a4-sub 0.258
CL 1.861
T12 0.312
hERG 0.091
Ames 0.329
ROA 0.061
SkinSen 0.853
Carcinogencity 0.178
EI 0.039
Respiratory 0.686
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.516816