Chemoinformaics analysis of 10-HYDROXYPENTADECANOIC ACID


Molecular Weight 258.402 nRot 13
Heavy Atom Molecular Weight 228.162 nRig 1
Exact Molecular Weight 258.219 nRing 0
Solubility: LogS -3.571 nHRing 0
Solubility: LogP 4.331 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 47.4598
nHD 2 BPOL 30.9642
QED 0.488
Synth 2.366
Natural Product Likeliness 0.906
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.176
Pgp-sub 0.014
HIA 0.016
CACO-2 -5.089
MDCK 0.0000403
BBB 0.482
PPB 0.953896
VDSS 0.359
FU 0.0240037
CYP1A2-inh 0.063
CYP1A2-sub 0.296
CYP2c19-inh 0.028
CYP2c19-sub 0.255
CYP2c9-inh 0.127
CYP2c9-sub 0.98
CYP2d6-inh 0.005
CYP2d6-sub 0.084
CYP3a4-inh 0.01
CYP3a4-sub 0.021
CL 6.066
T12 0.793
hERG 0.03
Ames 0.005
ROA 0.007
SkinSen 0.729
Carcinogencity 0.074
EI 0.97
Respiratory 0.26
NR-Aromatase 0.059
Antiviral Yes
Prediction 0.754657