Chemoinformaics analysis of Petroselaidic acid


Molecular Weight 282.468 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 21
Exact Molecular Weight 282.256 nRing 0
Solubility: LogS -3.247 nHRing 0
Solubility: LogP 2.082 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 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 18 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 54.335
nHD 1 BPOL 34.977
QED 0.291
Synth 5.594
Natural Product Likeliness 3.133
NR-PPAR-gamma 0.244
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.044
HIA 0.835
CACO-2 -4.922
MDCK 0.00000897
BBB 0.925
PPB 0.828364
VDSS 1.097
FU 0.0972706
CYP1A2-inh 0.001
CYP1A2-sub 0.217
CYP2c19-inh 0.003
CYP2c19-sub 0.846
CYP2c9-inh 0.018
CYP2c9-sub 0.19
CYP2d6-inh 0
CYP2d6-sub 0.097
CYP3a4-inh 0.103
CYP3a4-sub 0.865
CL 3.477
T12 0.171
hERG 0.046
Ames 0.09
ROA 0.832
SkinSen 0.038
Carcinogencity 0.027
EI 0.008
Respiratory 0.68
NR-Aromatase 0.689
Antiviral Yes
Prediction 0.576912