Chemoinformaics analysis of CHRYSOPHANOL-8-O-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 416.382 nRot 3
Heavy Atom Molecular Weight 396.222 nRig 24
Exact Molecular Weight 416.111 nRing 4
Solubility: LogS -3.587 nHRing 1
Solubility: LogP 1.346 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 55.6239
nHD 5 BPOL 25.2721
QED 0.386
Synth 3.766
Natural Product Likeliness 1.855
NR-PPAR-gamma 0.836
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.418
Pgp-sub 0.63
HIA 0.868
CACO-2 -5.742
MDCK 0.00001
BBB 0.23
PPB 0.87321
VDSS 0.909
FU 0.0337413
CYP1A2-inh 0.103
CYP1A2-sub 0.053
CYP2c19-inh 0.022
CYP2c19-sub 0.063
CYP2c9-inh 0.011
CYP2c9-sub 0.144
CYP2d6-inh 0.066
CYP2d6-sub 0.173
CYP3a4-inh 0.111
CYP3a4-sub 0.131
CL 4.878
T12 0.155
hERG 0.022
Ames 0.903
ROA 0.053
SkinSen 0.066
Carcinogencity 0.888
EI 0.058
Respiratory 0.023
NR-Aromatase 0.52
Antiviral Yes
Prediction 0.93661