Chemoinformaics analysis of 3-ISOPROPYLPENTANOIC ACID


Molecular Weight 144.214 nRot 4
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -1.823 nHRing 0
Solubility: LogP 2.482 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 25.6327
nHD 1 BPOL 16.9193
QED 0.656
Synth 2.722
Natural Product Likeliness 0.998
NR-PPAR-gamma 0.063
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.478
MDCK 0.0000417
BBB 0.885
PPB 0.713634
VDSS 0.248
FU 0.260265
CYP1A2-inh 0.034
CYP1A2-sub 0.167
CYP2c19-inh 0.014
CYP2c19-sub 0.887
CYP2c9-inh 0.025
CYP2c9-sub 0.962
CYP2d6-inh 0.005
CYP2d6-sub 0.157
CYP3a4-inh 0.009
CYP3a4-sub 0.191
CL 9.408
T12 0.789
hERG 0.006
Ames 0.007
ROA 0.042
SkinSen 0.114
Carcinogencity 0.118
EI 0.992
Respiratory 0.34
NR-Aromatase 0.004
Antiviral No
Prediction 0.941148