Chemoinformaics analysis of 1,6,10-DODECATRIEN-3-OL


Molecular Weight 180.291 nRot 7
Heavy Atom Molecular Weight 160.131 nRig 3
Exact Molecular Weight 180.151 nRing 0
Solubility: LogS -2.436 nHRing 0
Solubility: LogP 3.432 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 0.471
Synth 3.649
Natural Product Likeliness 2.579
NR-PPAR-gamma 0.165
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.091
HIA 0.009
CACO-2 -4.328
MDCK 0.0000361
BBB 0.945
PPB 0.829862
VDSS 1.254
FU 0.166175
CYP1A2-inh 0.385
CYP1A2-sub 0.401
CYP2c19-inh 0.105
CYP2c19-sub 0.525
CYP2c9-inh 0.027
CYP2c9-sub 0.932
CYP2d6-inh 0.033
CYP2d6-sub 0.668
CYP3a4-inh 0.207
CYP3a4-sub 0.198
CL 9.48
T12 0.563
hERG 0.002
Ames 0.019
ROA 0.035
SkinSen 0.821
Carcinogencity 0.068
EI 0.979
Respiratory 0.072
NR-Aromatase 0.015
Antiviral No
Prediction 0.669124