Chemoinformaics analysis of DOCOSA-1,21-DIENE


Molecular Weight 306.578 nRot 19
Heavy Atom Molecular Weight 264.242 nRig 6
Exact Molecular Weight 306.329 nRing 0
Solubility: LogS -4.62 nHRing 0
Solubility: LogP 4.505 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 64.7453
nHD 0 BPOL 42.1347
QED 0.574
Synth 1.154
Natural Product Likeliness 0.031
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.004
HIA 0.002
CACO-2 -4.247
MDCK 0.0000161
BBB 0.842
PPB 0.957709
VDSS 1.864
FU 0.0275793
CYP1A2-inh 0.977
CYP1A2-sub 0.642
CYP2c19-inh 0.879
CYP2c19-sub 0.176
CYP2c9-inh 0.638
CYP2c9-sub 0.44
CYP2d6-inh 0.163
CYP2d6-sub 0.124
CYP3a4-inh 0.085
CYP3a4-sub 0.245
CL 8.316
T12 0.438
hERG 0.095
Ames 0.01
ROA 0.049
SkinSen 0.803
Carcinogencity 0.212
EI 0.994
Respiratory 0.157
NR-Aromatase 0.013
Antiviral No
Prediction 0.677075