Chemoinformaics analysis of 10-HYDROXYDECANOIC ACID


Molecular Weight 188.267 nRot 9
Heavy Atom Molecular Weight 168.107 nRig 1
Exact Molecular Weight 188.141 nRing 0
Solubility: LogS -1.872 nHRing 0
Solubility: LogP 1.864 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 32.4419
nHD 2 BPOL 20.9321
QED 0.545
Synth 1.717
Natural Product Likeliness 0.752
NR-PPAR-gamma 0.781
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.035
Pgp-sub 0.001
HIA 0.012
CACO-2 -5.229
MDCK 0.0000431
BBB 0.978
PPB 0.781072
VDSS 0.325
FU 0.241767
CYP1A2-inh 0.033
CYP1A2-sub 0.178
CYP2c19-inh 0.017
CYP2c19-sub 0.073
CYP2c9-inh 0.02
CYP2c9-sub 0.946
CYP2d6-inh 0.006
CYP2d6-sub 0.103
CYP3a4-inh 0.005
CYP3a4-sub 0.028
CL 5.604
T12 0.85
hERG 0.015
Ames 0.005
ROA 0.024
SkinSen 0.519
Carcinogencity 0.141
EI 0.987
Respiratory 0.067
NR-Aromatase 0.021
Antiviral No
Prediction 0.82279