Chemoinformaics analysis of 9,12-Octadecadien-1-OL


Molecular Weight 266.469 nRot 14
Heavy Atom Molecular Weight 232.197 nRig 2
Exact Molecular Weight 266.261 nRing 0
Solubility: LogS -5.316 nHRing 0
Solubility: LogP 6.173 No. of Aliphatic Rings 0
Acid Count 0 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 1 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 1 No. of Arom Bond 0
nHA 1 APOL 53.533
nHD 1 BPOL 34.109
QED 0.311
Synth 2.335
Natural Product Likeliness 1.28
NR-PPAR-gamma 0.09
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.024
CACO-2 -4.873
MDCK 0.0000265
BBB 0.1
PPB 0.998627
VDSS 3.85
FU 0.00870469
CYP1A2-inh 0.562
CYP1A2-sub 0.195
CYP2c19-inh 0.413
CYP2c19-sub 0.051
CYP2c9-inh 0.311
CYP2c9-sub 0.965
CYP2d6-inh 0.371
CYP2d6-sub 0.293
CYP3a4-inh 0.43
CYP3a4-sub 0.048
CL 3.59
T12 0.727
hERG 0.095
Ames 0.002
ROA 0.006
SkinSen 0.961
Carcinogencity 0.034
EI 0.926
Respiratory 0.114
NR-Aromatase 0.235
Antiviral Yes
Prediction 0.626783