Chemoinformaics analysis of 3-HEPTYL-PYRIDINE


Molecular Weight 177.291 nRot 6
Heavy Atom Molecular Weight 158.139 nRig 6
Exact Molecular Weight 177.152 nRing 1
Solubility: LogS -2.778 nHRing 1
Solubility: LogP 4.219 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 33.8091
nHD 0 BPOL 20.2009
QED 0.605
Synth 1.62
Natural Product Likeliness -0.311
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.325
MDCK 0.0000206
BBB 0.984
PPB 0.906316
VDSS 1.735
FU 0.0686925
CYP1A2-inh 0.983
CYP1A2-sub 0.525
CYP2c19-inh 0.943
CYP2c19-sub 0.414
CYP2c9-inh 0.848
CYP2c9-sub 0.841
CYP2d6-inh 0.499
CYP2d6-sub 0.154
CYP3a4-inh 0.888
CYP3a4-sub 0.304
CL 9.271
T12 0.598
hERG 0.109
Ames 0.007
ROA 0.272
SkinSen 0.946
Carcinogencity 0.113
EI 0.987
Respiratory 0.823
NR-Aromatase 0.931
Antiviral No
Prediction 0.665816