Chemoinformaics analysis of Orcinol gentiobioside


Molecular Weight 448.421 nRot 6
Heavy Atom Molecular Weight 420.197 nRig 13
Exact Molecular Weight 448.158 nRing 3
Solubility: LogS -4.342 nHRing 2
Solubility: LogP 4.425 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 60.0242
nHD 8 BPOL 35.0338
QED 0.62
Synth 5.54
Natural Product Likeliness 3.028
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.007
HIA 0.014
CACO-2 -4.537
MDCK 0.0000172
BBB 0.63
PPB 0.922937
VDSS 1.319
FU 0.0879606
CYP1A2-inh 0.139
CYP1A2-sub 0.73
CYP2c19-inh 0.129
CYP2c19-sub 0.901
CYP2c9-inh 0.278
CYP2c9-sub 0.845
CYP2d6-inh 0.01
CYP2d6-sub 0.755
CYP3a4-inh 0.1
CYP3a4-sub 0.348
CL 14.642
T12 0.074
hERG 0.011
Ames 0.02
ROA 0.751
SkinSen 0.041
Carcinogencity 0.036
EI 0.065
Respiratory 0.869
NR-Aromatase 0.011
Antiviral No
Prediction 0.593157