Chemoinformaics analysis of ORSELLINIC-ACID-2-O-BETA-D-GLUCOSIDE


Molecular Weight 330.289 nRot 4
Heavy Atom Molecular Weight 312.145 nRig 13
Exact Molecular Weight 330.095 nRing 2
Solubility: LogS -1.142 nHRing 1
Solubility: LogP -1.099 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 8 APOL 42.6003
nHD 6 BPOL 22.3977
QED 0.39
Synth 3.7
Natural Product Likeliness 2.097
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.723
HIA 0.84
CACO-2 -6.395
MDCK 0.000163492
BBB 0.594
PPB 0.275241
VDSS 0.303
FU 0.625567
CYP1A2-inh 0.023
CYP1A2-sub 0.032
CYP2c19-inh 0.013
CYP2c19-sub 0.05
CYP2c9-inh 0.002
CYP2c9-sub 0.107
CYP2d6-inh 0.006
CYP2d6-sub 0.126
CYP3a4-inh 0.012
CYP3a4-sub 0.01
CL 1.899
T12 0.75
hERG 0.07
Ames 0.047
ROA 0.066
SkinSen 0.045
Carcinogencity 0.02
EI 0.013
Respiratory 0.052
NR-Aromatase 0.003
Antiviral No
Prediction 0.539855