Chemoinformaics analysis of 2-methyl-Z,Z-3,13-Octadecadienol


Molecular Weight 280.496 nRot 14
Heavy Atom Molecular Weight 244.208 nRig 2
Exact Molecular Weight 280.277 nRing 0
Solubility: LogS -3.201 nHRing 0
Solubility: LogP 5.367 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 56.5365
nHD 1 BPOL 36.1155
QED 0.304
Synth 3.015
Natural Product Likeliness 1.506
NR-PPAR-gamma 0.087
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.041
CACO-2 -4.911
MDCK 0.0000361
BBB 0.389
PPB 0.984142
VDSS 4.157
FU 0.0135658
CYP1A2-inh 0.274
CYP1A2-sub 0.491
CYP2c19-inh 0.262
CYP2c19-sub 0.087
CYP2c9-inh 0.193
CYP2c9-sub 0.927
CYP2d6-inh 0.381
CYP2d6-sub 0.903
CYP3a4-inh 0.609
CYP3a4-sub 0.135
CL 5.468
T12 0.903
hERG 0.184
Ames 0.025
ROA 0.052
SkinSen 0.955
Carcinogencity 0.056
EI 0.953
Respiratory 0.288
NR-Aromatase 0.072
Antiviral Yes
Prediction 0.542834