Chemoinformaics analysis of 5-Propyltridecane


Molecular Weight 226.448 nRot 12
Heavy Atom Molecular Weight 192.176 nRig 3
Exact Molecular Weight 226.266 nRing 0
Solubility: LogS -4.162 nHRing 0
Solubility: LogP 4.715 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 49.391
nHD 0 BPOL 34.109
QED 0.494
Synth 2.594
Natural Product Likeliness 1.983
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.673
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.422
MDCK 0.0000237
BBB 0.233
PPB 0.922475
VDSS 3.731
FU 0.0600831
CYP1A2-inh 0.966
CYP1A2-sub 0.123
CYP2c19-inh 0.58
CYP2c19-sub 0.458
CYP2c9-inh 0.257
CYP2c9-sub 0.642
CYP2d6-inh 0.111
CYP2d6-sub 0.105
CYP3a4-inh 0.14
CYP3a4-sub 0.251
CL 16.276
T12 0.587
hERG 0.018
Ames 0.005
ROA 0.022
SkinSen 0.93
Carcinogencity 0.274
EI 0.932
Respiratory 0.162
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.69813