Chemoinformaics analysis of 2-METHYL-PENTANOIC ACID


Molecular Weight 116.16 nRot 3
Heavy Atom Molecular Weight 104.064 nRig 1
Exact Molecular Weight 116.084 nRing 0
Solubility: LogS -1.059 nHRing 0
Solubility: LogP 1.823 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 19.6255
nHD 1 BPOL 12.9065
QED 0.606
Synth 2.348
Natural Product Likeliness 0.762
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.008
CACO-2 -4.577
MDCK 0.0000695
BBB 0.974
PPB 0.692868
VDSS 0.369
FU 0.342376
CYP1A2-inh 0.035
CYP1A2-sub 0.447
CYP2c19-inh 0.028
CYP2c19-sub 0.452
CYP2c9-inh 0.008
CYP2c9-sub 0.876
CYP2d6-inh 0.012
CYP2d6-sub 0.238
CYP3a4-inh 0.009
CYP3a4-sub 0.057
CL 5.594
T12 0.812
hERG 0.009
Ames 0.005
ROA 0.274
SkinSen 0.208
Carcinogencity 0.052
EI 0.992
Respiratory 0.123
NR-Aromatase 0.004
Antiviral No
Prediction 0.950833