Chemoinformaics analysis of E,E,Z-1,3,12-NONADECATRIENE-5,14-DIOL


Molecular Weight 294.479 nRot 14
Heavy Atom Molecular Weight 260.207 nRig 3
Exact Molecular Weight 294.256 nRing 0
Solubility: LogS -3.44 nHRing 0
Solubility: LogP 5.019 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 2 No. of Arom Bond 0
nHA 2 APOL 56.005
nHD 2 BPOL 34.109
QED 0.271
Synth 3.49
Natural Product Likeliness 1.891
NR-PPAR-gamma 0.459
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.162
HIA 0.114
CACO-2 -4.752
MDCK 0.0000265
BBB 0.874
PPB 0.950574
VDSS 1.475
FU 0.0270716
CYP1A2-inh 0.133
CYP1A2-sub 0.422
CYP2c19-inh 0.119
CYP2c19-sub 0.433
CYP2c9-inh 0.15
CYP2c9-sub 0.954
CYP2d6-inh 0.03
CYP2d6-sub 0.316
CYP3a4-inh 0.292
CYP3a4-sub 0.177
CL 8.132
T12 0.265
hERG 0.009
Ames 0.139
ROA 0.064
SkinSen 0.962
Carcinogencity 0.567
EI 0.88
Respiratory 0.944
NR-Aromatase 0.381
Antiviral No
Prediction 0.56646