Chemoinformaics analysis of 8-METHYL-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDIN-1-OL


Molecular Weight 165.192 nRot 0
Heavy Atom Molecular Weight 154.104 nRig 11
Exact Molecular Weight 165.079 nRing 2
Solubility: LogS -0.513 nHRing 2
Solubility: LogP 0.367 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 25.0687
nHD 1 BPOL 13.9113
QED 0.622
Synth 3.441
Natural Product Likeliness 1.219
NR-PPAR-gamma 0.27
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.015
HIA 0.006
CACO-2 -4.314
MDCK 0.0000208
BBB 0.493
PPB 0.27367
VDSS 2.926
FU 0.708542
CYP1A2-inh 0.062
CYP1A2-sub 0.658
CYP2c19-inh 0.041
CYP2c19-sub 0.887
CYP2c9-inh 0.007
CYP2c9-sub 0.432
CYP2d6-inh 0.009
CYP2d6-sub 0.709
CYP3a4-inh 0.012
CYP3a4-sub 0.441
CL 2.435
T12 0.738
hERG 0.021
Ames 0.3
ROA 0.084
SkinSen 0.415
Carcinogencity 0.414
EI 0.921
Respiratory 0.381
NR-Aromatase 0.682
Antiviral No
Prediction 0.870845