Chemoinformaics analysis of 15-HYDROXYPENTADECANOIC-ACID


Molecular Weight 258.402 nRot 14
Heavy Atom Molecular Weight 228.162 nRig 1
Exact Molecular Weight 258.219 nRing 0
Solubility: LogS -3.382 nHRing 0
Solubility: LogP 4.467 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 0.46
Synth 1.764
Natural Product Likeliness 0.543
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.03
Pgp-sub 0.001
HIA 0.011
CACO-2 -5.241
MDCK 0.0000366
BBB 0.712
PPB 0.957057
VDSS 0.443
FU 0.0181291
CYP1A2-inh 0.095
CYP1A2-sub 0.171
CYP2c19-inh 0.037
CYP2c19-sub 0.063
CYP2c9-inh 0.148
CYP2c9-sub 0.982
CYP2d6-inh 0.003
CYP2d6-sub 0.057
CYP3a4-inh 0.011
CYP3a4-sub 0.02
CL 2.982
T12 0.778
hERG 0.036
Ames 0.005
ROA 0.02
SkinSen 0.89
Carcinogencity 0.103
EI 0.982
Respiratory 0.324
NR-Aromatase 0.117
Antiviral Yes
Prediction 0.752194