Chemoinformaics analysis of BORNYL-6-O-BETA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 448.509 nRot 5
Heavy Atom Molecular Weight 412.221 nRig 20
Exact Molecular Weight 448.231 nRing 4
Solubility: LogS -1.617 nHRing 2
Solubility: LogP -0.594 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 67.0946
nHD 6 BPOL 43.0595
QED 0.292
Synth 5.456
Natural Product Likeliness 2.279
NR-PPAR-gamma 0.143
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.141
HIA 0.953
CACO-2 -5.361
MDCK 0.000122037
BBB 0.274
PPB 0.373701
VDSS 0.432
FU 0.515068
CYP1A2-inh 0
CYP1A2-sub 0.062
CYP2c19-inh 0.003
CYP2c19-sub 0.271
CYP2c9-inh 0
CYP2c9-sub 0.151
CYP2d6-inh 0.002
CYP2d6-sub 0.172
CYP3a4-inh 0.005
CYP3a4-sub 0.017
CL 1.145
T12 0.185
hERG 0.025
Ames 0.263
ROA 0.232
SkinSen 0.031
Carcinogencity 0.048
EI 0.01
Respiratory 0.084
NR-Aromatase 0.343
Antiviral Yes
Prediction 0.826809