Chemoinformaics analysis of CROCETIN-MONO-(BETA-D-GLUCOSYL)-ESTER


Molecular Weight 490.549 nRot 10
Heavy Atom Molecular Weight 456.277 nRig 15
Exact Molecular Weight 490.22 nRing 1
Solubility: LogS -2.801 nHRing 1
Solubility: LogP 3.049 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 8 APOL 73.309
nHD 5 BPOL 39.317
QED 0.175
Synth 4.688
Natural Product Likeliness 2.057
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.974
HIA 0.971
CACO-2 -5.536
MDCK 0.0000161
BBB 0.47
PPB 0.750433
VDSS 0.69
FU 0.0651945
CYP1A2-inh 0.056
CYP1A2-sub 0.042
CYP2c19-inh 0.021
CYP2c19-sub 0.077
CYP2c9-inh 0.033
CYP2c9-sub 0.461
CYP2d6-inh 0.004
CYP2d6-sub 0.376
CYP3a4-inh 0.001
CYP3a4-sub 0.042
CL 0.662
T12 0.895
hERG 0.328
Ames 0.965
ROA 0.782
SkinSen 0.943
Carcinogencity 0.175
EI 0.011
Respiratory 0.487
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.892567