Chemoinformaics analysis of (3Z,6Z,9Z)-DODECATRIENOL


Molecular Weight 180.291 nRot 7
Heavy Atom Molecular Weight 160.131 nRig 3
Exact Molecular Weight 180.151 nRing 0
Solubility: LogS -2.93 nHRing 0
Solubility: LogP 3.598 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 34.1779
nHD 1 BPOL 20.0641
QED 0.596
Synth 2.989
Natural Product Likeliness 1.873
NR-PPAR-gamma 0.343
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.032
HIA 0.005
CACO-2 -4.398
MDCK 0.000117095
BBB 0.879
PPB 0.695998
VDSS 0.947
FU 0.212026
CYP1A2-inh 0.585
CYP1A2-sub 0.152
CYP2c19-inh 0.073
CYP2c19-sub 0.072
CYP2c9-inh 0.024
CYP2c9-sub 0.81
CYP2d6-inh 0.014
CYP2d6-sub 0.196
CYP3a4-inh 0.265
CYP3a4-sub 0.114
CL 12.898
T12 0.801
hERG 0.003
Ames 0.651
ROA 0.003
SkinSen 0.964
Carcinogencity 0.364
EI 0.994
Respiratory 0.481
NR-Aromatase 0.015
Antiviral No
Prediction 0.713924