Chemoinformaics analysis of NORHYDROGUARIARETIC-ACID


Molecular Weight 180.247 nRot 2
Heavy Atom Molecular Weight 164.119 nRig 10
Exact Molecular Weight 180.115 nRing 4
Solubility: LogS -3.034 nHRing 0
Solubility: LogP 2.232 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 30.6427
nHD 1 BPOL 16.9193
QED 0.707
Synth 5.124
Natural Product Likeliness 2.275
NR-PPAR-gamma 0.831
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.005
CACO-2 -4.795
MDCK 0.0000498
BBB 0.633
PPB 0.570637
VDSS 0.284
FU 0.449972
CYP1A2-inh 0.03
CYP1A2-sub 0.424
CYP2c19-inh 0.019
CYP2c19-sub 0.861
CYP2c9-inh 0.084
CYP2c9-sub 0.972
CYP2d6-inh 0.005
CYP2d6-sub 0.376
CYP3a4-inh 0.017
CYP3a4-sub 0.137
CL 13.487
T12 0.658
hERG 0.008
Ames 0.009
ROA 0.07
SkinSen 0.057
Carcinogencity 0.157
EI 0.438
Respiratory 0.643
NR-Aromatase 0.01
Antiviral No
Prediction 0.684942