Chemoinformaics analysis of CROCETIN-DI-BETA-GLUCOSIDE


Molecular Weight 652.69 nRot 12
Heavy Atom Molecular Weight 608.338 nRig 21
Exact Molecular Weight 652.273 nRing 2
Solubility: LogS -1.89 nHRing 2
Solubility: LogP 0.884 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 90 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 94.0069
nHD 8 BPOL 52.8211
QED 0.073
Synth 5.265
Natural Product Likeliness 1.41
NR-PPAR-gamma 0.002
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.629
Pgp-sub 0.997
HIA 0.995
CACO-2 -5.377
MDCK 0.00012842
BBB 0.356
PPB 0.621673
VDSS 0.763
FU 0.0688257
CYP1A2-inh 0.017
CYP1A2-sub 0.017
CYP2c19-inh 0.006
CYP2c19-sub 0.582
CYP2c9-inh 0.001
CYP2c9-sub 0.439
CYP2d6-inh 0.001
CYP2d6-sub 0.164
CYP3a4-inh 0.001
CYP3a4-sub 0.025
CL 1.101
T12 0.679
hERG 0.27
Ames 0.935
ROA 0.645
SkinSen 0.926
Carcinogencity 0.296
EI 0.009
Respiratory 0.084
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.777781