Chemoinformaics analysis of 1-Deacetylnimbolinin B


Molecular Weight 584.706 nRot 4
Heavy Atom Molecular Weight 540.354 nRig 32
Exact Molecular Weight 584.299 nRing 6
Solubility: LogS -4.478 nHRing 3
Solubility: LogP 2.903 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 86 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 33 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 9 No. of Arom Bond 5
nHA 9 APOL 91.6669
nHD 2 BPOL 54.5571
QED 0.3
Synth 5.737
Natural Product Likeliness 3.56
NR-PPAR-gamma 0.923
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.998
HIA 0.409
CACO-2 -5.031
MDCK 0.0000634
BBB 0.778
PPB 0.948558
VDSS 2.816
FU 0.0595133
CYP1A2-inh 0.004
CYP1A2-sub 0.207
CYP2c19-inh 0.041
CYP2c19-sub 0.838
CYP2c9-inh 0.3
CYP2c9-sub 0.049
CYP2d6-inh 0.01
CYP2d6-sub 0.14
CYP3a4-inh 0.672
CYP3a4-sub 0.823
CL 13.799
T12 0.038
hERG 0.082
Ames 0.022
ROA 0.946
SkinSen 0.025
Carcinogencity 0.044
EI 0.006
Respiratory 0.969
NR-Aromatase 0.715
Antiviral Yes
Prediction 0.808333