Chemoinformaics analysis of Dehydrodiconiferyl Alcohol


Molecular Weight 358.39 nRot 6
Heavy Atom Molecular Weight 336.214 nRig 17
Exact Molecular Weight 358.142 nRing 3
Solubility: LogS -3.487 nHRing 1
Solubility: LogP 1.842 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 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 22 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 52.8814
nHD 3 BPOL 27.2786
QED 0.736
Synth 3.429
Natural Product Likeliness 1.978
NR-PPAR-gamma 0.53
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.535
Pgp-sub 0.008
HIA 0.017
CACO-2 -4.828
MDCK 0.0000114
BBB 0.438
PPB 0.939476
VDSS 0.865
FU 0.0752066
CYP1A2-inh 0.056
CYP1A2-sub 0.699
CYP2c19-inh 0.031
CYP2c19-sub 0.784
CYP2c9-inh 0.088
CYP2c9-sub 0.734
CYP2d6-inh 0.018
CYP2d6-sub 0.835
CYP3a4-inh 0.549
CYP3a4-sub 0.843
CL 8.805
T12 0.685
hERG 0.053
Ames 0.139
ROA 0.244
SkinSen 0.932
Carcinogencity 0.332
EI 0.016
Respiratory 0.302
NR-Aromatase 0.8
Antiviral Yes
Prediction 0.624747