Chemoinformaics analysis of Crocetin monogentibiosyl ester


Molecular Weight 414.718 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 22
Exact Molecular Weight 414.386 nRing 5
Solubility: LogS -6.993 nHRing 0
Solubility: LogP 7.243 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 82.5716
nHD 1 BPOL 50.1604
QED 0.485
Synth 5.383
Natural Product Likeliness 3.207
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0
HIA 0.005
CACO-2 -4.948
MDCK 0.000015
BBB 0.486
PPB 0.98334
VDSS 1.551
FU 0.0184161
CYP1A2-inh 0.027
CYP1A2-sub 0.402
CYP2c19-inh 0.071
CYP2c19-sub 0.96
CYP2c9-inh 0.085
CYP2c9-sub 0.444
CYP2d6-inh 0.034
CYP2d6-sub 0.302
CYP3a4-inh 0.296
CYP3a4-sub 0.497
CL 17.543
T12 0.013
hERG 0.169
Ames 0.075
ROA 0.122
SkinSen 0.909
Carcinogencity 0.027
EI 0.019
Respiratory 0.867
NR-Aromatase 0.226
Antiviral No
Prediction 0.638121