Chemoinformaics analysis of 7-Methyl-6-tridecene


Molecular Weight 196.378 nRot 9
Heavy Atom Molecular Weight 168.154 nRig 1
Exact Molecular Weight 196.219 nRing 0
Solubility: LogS -6.596 nHRing 0
Solubility: LogP 6.655 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 42.0502
nHD 0 BPOL 28.0898
QED 0.338
Synth 2.016
Natural Product Likeliness 1.675
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.043
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.552
MDCK 0.0000119
BBB 0.666
PPB 0.988273
VDSS 3.581
FU 0.0151592
CYP1A2-inh 0.822
CYP1A2-sub 0.232
CYP2c19-inh 0.526
CYP2c19-sub 0.193
CYP2c9-inh 0.313
CYP2c9-sub 0.924
CYP2d6-inh 0.328
CYP2d6-sub 0.105
CYP3a4-inh 0.274
CYP3a4-sub 0.095
CL 4.756
T12 0.202
hERG 0.021
Ames 0.002
ROA 0.012
SkinSen 0.943
Carcinogencity 0.028
EI 0.946
Respiratory 0.073
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.736327