Chemoinformaics analysis of 4-(2-NITROETHYL)PHENOL-O-PRIMEVEROSIDE


Molecular Weight 461.42 nRot 8
Heavy Atom Molecular Weight 434.204 nRig 19
Exact Molecular Weight 461.153 nRing 3
Solubility: LogS -1.218 nHRing 2
Solubility: LogP -1.799 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 32 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 60.4574
nHD 6 BPOL 35.1966
QED 0.171
Synth 4.43
Natural Product Likeliness 1.494
NR-PPAR-gamma 0.025
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.864
HIA 0.975
CACO-2 -5.689
MDCK 0.000232178
BBB 0.432
PPB 0.307585
VDSS 0.42
FU 0.39475
CYP1A2-inh 0.004
CYP1A2-sub 0.022
CYP2c19-inh 0.024
CYP2c19-sub 0.172
CYP2c9-inh 0.001
CYP2c9-sub 0.402
CYP2d6-inh 0.004
CYP2d6-sub 0.197
CYP3a4-inh 0.006
CYP3a4-sub 0.01
CL 1.265
T12 0.305
hERG 0.377
Ames 0.239
ROA 0.313
SkinSen 0.037
Carcinogencity 0.637
EI 0.009
Respiratory 0.036
NR-Aromatase 0.136
Antiviral Yes
Prediction 0.635363