Chemoinformaics analysis of 9,12,15-Octadecatrien-1-ol


Molecular Weight 264.453 nRot 13
Heavy Atom Molecular Weight 232.197 nRig 3
Exact Molecular Weight 264.245 nRing 0
Solubility: LogS -5.04 nHRing 0
Solubility: LogP 5.523 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 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 32 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 52.1994
nHD 1 BPOL 32.1026
QED 0.34
Synth 2.643
Natural Product Likeliness 1.46
NR-PPAR-gamma 0.072
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.024
CACO-2 -4.934
MDCK 0.0000305
BBB 0.021
PPB 1.00071
VDSS 2.079
FU 0.00912727
CYP1A2-inh 0.711
CYP1A2-sub 0.187
CYP2c19-inh 0.428
CYP2c19-sub 0.05
CYP2c9-inh 0.424
CYP2c9-sub 0.971
CYP2d6-inh 0.448
CYP2d6-sub 0.676
CYP3a4-inh 0.565
CYP3a4-sub 0.063
CL 3.135
T12 0.852
hERG 0.039
Ames 0.002
ROA 0.002
SkinSen 0.966
Carcinogencity 0.04
EI 0.955
Respiratory 0.068
NR-Aromatase 0.149
Antiviral Yes
Prediction 0.627338