Chemoinformaics analysis of 4’-hydroxyisolonchocarpin


Molecular Weight 322.36 nRot 1
Heavy Atom Molecular Weight 304.216 nRig 23
Exact Molecular Weight 322.121 nRing 4
Solubility: LogS -3.897 nHRing 2
Solubility: LogP 4.39 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 48.6103
nHD 1 BPOL 22.3977
QED 0.851
Synth 3.219
Natural Product Likeliness 2.314
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.896
Pgp-sub 0
HIA 0.006
CACO-2 -4.639
MDCK 0.0000134
BBB 0.096
PPB 0.985315
VDSS 0.487
FU 0.00833129
CYP1A2-inh 0.854
CYP1A2-sub 0.394
CYP2c19-inh 0.954
CYP2c19-sub 0.361
CYP2c9-inh 0.931
CYP2c9-sub 0.946
CYP2d6-inh 0.937
CYP2d6-sub 0.792
CYP3a4-inh 0.858
CYP3a4-sub 0.263
CL 7.094
T12 0.223
hERG 0.315
Ames 0.195
ROA 0.712
SkinSen 0.454
Carcinogencity 0.887
EI 0.163
Respiratory 0.793
NR-Aromatase 0.878
Antiviral Yes
Prediction 0.805761