Chemoinformaics analysis of HEPTADECANOIC-ACID


Molecular Weight 270.457 nRot 15
Heavy Atom Molecular Weight 236.185 nRig 1
Exact Molecular Weight 270.256 nRing 0
Solubility: LogS -5.591 nHRing 0
Solubility: LogP 7.154 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 52.665
nHD 1 BPOL 34.977
QED 0.374
Synth 1.682
Natural Product Likeliness 0.365
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.005
CACO-2 -5.053
MDCK 0.0000228
BBB 0.042
PPB 0.991967
VDSS 0.69
FU 0.00936512
CYP1A2-inh 0.293
CYP1A2-sub 0.189
CYP2c19-inh 0.247
CYP2c19-sub 0.077
CYP2c9-inh 0.146
CYP2c9-sub 0.99
CYP2d6-inh 0.009
CYP2d6-sub 0.048
CYP3a4-inh 0.029
CYP3a4-sub 0.016
CL 2.399
T12 0.542
hERG 0.065
Ames 0.005
ROA 0.026
SkinSen 0.92
Carcinogencity 0.058
EI 0.972
Respiratory 0.901
NR-Aromatase 0.052
Antiviral Yes
Prediction 0.667567