Chemoinformaics analysis of 2-Methylpentadecane


Molecular Weight 226.448 nRot 12
Heavy Atom Molecular Weight 192.176 nRig 12
Exact Molecular Weight 226.266 nRing 0
Solubility: LogS -5.06 nHRing 0
Solubility: LogP 4.325 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 0.473
Synth 4.207
Natural Product Likeliness 1.555
NR-PPAR-gamma 0.852
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.554
MDCK 0.0000208
BBB 0.053
PPB 0.890577
VDSS 0.677
FU 0.112399
CYP1A2-inh 0.667
CYP1A2-sub 0.552
CYP2c19-inh 0.948
CYP2c19-sub 0.779
CYP2c9-inh 0.887
CYP2c9-sub 0.162
CYP2d6-inh 0.549
CYP2d6-sub 0.168
CYP3a4-inh 0.91
CYP3a4-sub 0.613
CL 8.722
T12 0.156
hERG 0.002
Ames 0.031
ROA 0.406
SkinSen 0.608
Carcinogencity 0.851
EI 0.024
Respiratory 0.867
NR-Aromatase 0.703
Antiviral Yes
Prediction 0.674078