Chemoinformaics analysis of Isocelosianin I


Molecular Weight 872.742 nRot 14
Heavy Atom Molecular Weight 832.422 nRig 40
Exact Molecular Weight 872.212 nRing 6
Solubility: LogS -2.815 nHRing 4
Solubility: LogP -0.018 No. of Aliphatic Rings 4
Acid Count 4 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 102 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 62 No. of Aromatic Carbocycles 2
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 21 No. of Arom Bond 12
nHA 19 APOL 110.844
nHD 11 BPOL 55.9983
QED 0.047
Synth 5.723
Natural Product Likeliness 1.314
NR-PPAR-gamma 0.434
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.983
HIA 0.991
CACO-2 -7.109
MDCK 0.0000911
BBB 0.169
PPB 0.8576
VDSS 0.586
FU 0.184777
CYP1A2-inh 0.003
CYP1A2-sub 0.001
CYP2c19-inh 0.009
CYP2c19-sub 0.023
CYP2c9-inh 0.002
CYP2c9-sub 0.071
CYP2d6-inh 0.002
CYP2d6-sub 0.059
CYP3a4-inh 0.014
CYP3a4-sub 0
CL 1.344
T12 0.855
hERG 0.02
Ames 0.003
ROA 0.058
SkinSen 0.015
Carcinogencity 0.008
EI 0.003
Respiratory 0.033
NR-Aromatase 0.206
Antiviral Yes
Prediction 0.729942