Chemoinformaics analysis of Octanoic acid, 2-methyl-


Molecular Weight 158.241 nRot 6
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -2.496 nHRing 0
Solubility: LogP 3.211 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 28.6363
nHD 1 BPOL 18.9257
QED 0.603
Synth 2.234
Natural Product Likeliness 1.154
NR-PPAR-gamma 0.416
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.532
MDCK 0.0000272
BBB 0.967
PPB 0.927084
VDSS 0.414
FU 0.0840467
CYP1A2-inh 0.056
CYP1A2-sub 0.777
CYP2c19-inh 0.026
CYP2c19-sub 0.866
CYP2c9-inh 0.048
CYP2c9-sub 0.939
CYP2d6-inh 0.01
CYP2d6-sub 0.197
CYP3a4-inh 0.007
CYP3a4-sub 0.05
CL 2.809
T12 0.777
hERG 0.014
Ames 0.004
ROA 0.155
SkinSen 0.318
Carcinogencity 0.079
EI 0.992
Respiratory 0.236
NR-Aromatase 0.008
Antiviral No
Prediction 0.950838