Chemoinformaics analysis of (7S)-7-METHYL-6,7-DIHYDRO-5H-CYCLOPENTA[C]PYRIDINE-4-CARBOXYLIC ACID


Molecular Weight 177.203 nRot 1
Heavy Atom Molecular Weight 166.115 nRig 11
Exact Molecular Weight 177.079 nRing 2
Solubility: LogS -2.497 nHRing 1
Solubility: LogP 1.705 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 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 10 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 2 APOL 26.7387
nHD 1 BPOL 13.0433
QED 0.711
Synth 3.116
Natural Product Likeliness 0.885
NR-PPAR-gamma 0.273
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.006
CACO-2 -4.992
MDCK 0.00000789
BBB 0.721
PPB 0.607227
VDSS 0.757
FU 0.328875
CYP1A2-inh 0.051
CYP1A2-sub 0.817
CYP2c19-inh 0.046
CYP2c19-sub 0.07
CYP2c9-inh 0.061
CYP2c9-sub 0.284
CYP2d6-inh 0.01
CYP2d6-sub 0.13
CYP3a4-inh 0.111
CYP3a4-sub 0.143
CL 2.136
T12 0.78
hERG 0.06
Ames 0.008
ROA 0.776
SkinSen 0.579
Carcinogencity 0.21
EI 0.189
Respiratory 0.401
NR-Aromatase 0.015
Antiviral No
Prediction 0.866057