Chemoinformaics analysis of (6R,7S)-7-METHYL-6,7-DIHYDRO-5H-CYCLOPENTA[C]PYRIDIN-6-OL


Molecular Weight 149.193 nRot 0
Heavy Atom Molecular Weight 138.105 nRig 10
Exact Molecular Weight 149.084 nRing 2
Solubility: LogS -0.338 nHRing 1
Solubility: LogP 0.813 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 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 1 No. of Arom Bond 6
nHA 2 APOL 24.2667
nHD 1 BPOL 12.1753
QED 0.599
Synth 3.417
Natural Product Likeliness 1.434
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.226
MDCK 0.0000304
BBB 0.819
PPB 0.433996
VDSS 1.933
FU 0.618385
CYP1A2-inh 0.518
CYP1A2-sub 0.786
CYP2c19-inh 0.165
CYP2c19-sub 0.855
CYP2c9-inh 0.033
CYP2c9-sub 0.545
CYP2d6-inh 0.022
CYP2d6-sub 0.619
CYP3a4-inh 0.294
CYP3a4-sub 0.595
CL 13.706
T12 0.514
hERG 0.038
Ames 0.03
ROA 0.717
SkinSen 0.353
Carcinogencity 0.185
EI 0.471
Respiratory 0.356
NR-Aromatase 0.538
Antiviral No
Prediction 0.862642