Chemoinformaics analysis of (2e,15z)-14-methyl-2,15-octadecadien-1-ol


Molecular Weight 280.496 nRot 14
Heavy Atom Molecular Weight 244.208 nRig 2
Exact Molecular Weight 280.277 nRing 0
Solubility: LogS -4.276 nHRing 0
Solubility: LogP 6.4 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 3.071
Natural Product Likeliness 2.08
NR-PPAR-gamma 0.1
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.029
CACO-2 -4.834
MDCK 0.0000297
BBB 0.269
PPB 0.986242
VDSS 4.538
FU 0.00771692
CYP1A2-inh 0.374
CYP1A2-sub 0.275
CYP2c19-inh 0.287
CYP2c19-sub 0.062
CYP2c9-inh 0.26
CYP2c9-sub 0.962
CYP2d6-inh 0.367
CYP2d6-sub 0.818
CYP3a4-inh 0.654
CYP3a4-sub 0.101
CL 4.513
T12 0.784
hERG 0.08
Ames 0.005
ROA 0.026
SkinSen 0.955
Carcinogencity 0.037
EI 0.983
Respiratory 0.157
NR-Aromatase 0.101
Antiviral Yes
Prediction 0.735896