Chemoinformaics analysis of Benzyl-Alcohol-Beta-D-Rutinoside


Molecular Weight 416.423 nRot 6
Heavy Atom Molecular Weight 388.199 nRig 18
Exact Molecular Weight 416.168 nRing 3
Solubility: LogS -0.873 nHRing 2
Solubility: LogP -1.21 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 10 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 10 No. of Arom Bond 6
nHA 10 APOL 58.4202
nHD 6 BPOL 35.0338
QED 0.302
Synth 4.099
Natural Product Likeliness 1.488
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.448
HIA 0.967
CACO-2 -5.422
MDCK 0.000163683
BBB 0.356
PPB 0.220685
VDSS 0.378
FU 0.563139
CYP1A2-inh 0.002
CYP1A2-sub 0.036
CYP2c19-inh 0.01
CYP2c19-sub 0.074
CYP2c9-inh 0.001
CYP2c9-sub 0.1
CYP2d6-inh 0.002
CYP2d6-sub 0.149
CYP3a4-inh 0.002
CYP3a4-sub 0.017
CL 1.249
T12 0.322
hERG 0.047
Ames 0.325
ROA 0.091
SkinSen 0.027
Carcinogencity 0.057
EI 0.009
Respiratory 0.019
NR-Aromatase 0.01
Antiviral No
Prediction 0.559435