Chemoinformaics analysis of Dihydrodehydrodiconiferyl Alcohol


Molecular Weight 360.406 nRot 7
Heavy Atom Molecular Weight 336.214 nRig 16
Exact Molecular Weight 360.157 nRing 3
Solubility: LogS -3.637 nHRing 1
Solubility: LogP 1.803 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 54.215
nHD 3 BPOL 29.285
QED 0.703
Synth 3.267
Natural Product Likeliness 1.717
NR-PPAR-gamma 0.668
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.242
Pgp-sub 0.004
HIA 0.011
CACO-2 -4.779
MDCK 0.0000122
BBB 0.133
PPB 0.705814
VDSS 1.295
FU 0.106517
CYP1A2-inh 0.066
CYP1A2-sub 0.849
CYP2c19-inh 0.123
CYP2c19-sub 0.823
CYP2c9-inh 0.276
CYP2c9-sub 0.746
CYP2d6-inh 0.108
CYP2d6-sub 0.814
CYP3a4-inh 0.697
CYP3a4-sub 0.881
CL 9.11
T12 0.612
hERG 0.052
Ames 0.145
ROA 0.274
SkinSen 0.666
Carcinogencity 0.096
EI 0.013
Respiratory 0.041
NR-Aromatase 0.799
Antiviral Yes
Prediction 0.538747