Chemoinformaics analysis of NORDIHYDROGUAIARETIC-ACID


Molecular Weight 370.357 nRot 5
Heavy Atom Molecular Weight 352.213 nRig 19
Exact Molecular Weight 370.105 nRing 3
Solubility: LogS -5.736 nHRing 0
Solubility: LogP 5.21 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 51.0163
nHD 4 BPOL 20.6617
QED 0.401
Synth 2.679
Natural Product Likeliness 1.608
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.174
Pgp-sub 0.005
HIA 0.565
CACO-2 -5.461
MDCK 0.0000193
BBB 0.011
PPB 1.00294
VDSS 0.432
FU 0.00952805
CYP1A2-inh 0.915
CYP1A2-sub 0.132
CYP2c19-inh 0.21
CYP2c19-sub 0.05
CYP2c9-inh 0.674
CYP2c9-sub 0.339
CYP2d6-inh 0.356
CYP2d6-sub 0.154
CYP3a4-inh 0.454
CYP3a4-sub 0.077
CL 5.681
T12 0.218
hERG 0.029
Ames 0.787
ROA 0.06
SkinSen 0.806
Carcinogencity 0.153
EI 0.933
Respiratory 0.039
NR-Aromatase 0.34
Antiviral Yes
Prediction 0.859337