Chemoinformaics analysis of  Alpha-Linolenic-Acid


Molecular Weight 278.436 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 4
Exact Molecular Weight 278.225 nRing 0
Solubility: LogS -4.973 nHRing 0
Solubility: LogP 6.156 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 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 30 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 51.6678
nHD 1 BPOL 30.9642
QED 0.348
Synth 2.589
Natural Product Likeliness 1.358
NR-PPAR-gamma 0.982
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.631
MDCK 0.00000526
BBB 0.295
PPB 0.971188
VDSS 0.594
FU 0.0233636
CYP1A2-inh 0.11
CYP1A2-sub 0.156
CYP2c19-inh 0.03
CYP2c19-sub 0.065
CYP2c9-inh 0.282
CYP2c9-sub 0.986
CYP2d6-inh 0.006
CYP2d6-sub 0.122
CYP3a4-inh 0.122
CYP3a4-sub 0.024
CL 4.877
T12 0.71
hERG 0.001
Ames 0.113
ROA 0.005
SkinSen 0.965
Carcinogencity 0.106
EI 0.987
Respiratory 0.674
NR-Aromatase 0.077
Antiviral Yes
Prediction 0.586874