Chemoinformaics analysis of 5-PENTADECYLBENZENE-1,3-DIOL


Molecular Weight 320.517 nRot 14
Heavy Atom Molecular Weight 284.229 nRig 6
Exact Molecular Weight 320.272 nRing 1
Solubility: LogS -2.083 nHRing 0
Solubility: LogP 2.387 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 60.6785
nHD 2 BPOL 36.1155
QED 0.702
Synth 1.552
Natural Product Likeliness 0.404
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.537
HIA 0.004
CACO-2 -4.311
MDCK 0.0000247
BBB 0.293
PPB 0.872742
VDSS 1.9
FU 0.0795906
CYP1A2-inh 0.945
CYP1A2-sub 0.953
CYP2c19-inh 0.697
CYP2c19-sub 0.77
CYP2c9-inh 0.314
CYP2c9-sub 0.874
CYP2d6-inh 0.726
CYP2d6-sub 0.901
CYP3a4-inh 0.168
CYP3a4-sub 0.439
CL 13.492
T12 0.871
hERG 0.044
Ames 0.068
ROA 0.074
SkinSen 0.775
Carcinogencity 0.391
EI 0.989
Respiratory 0.534
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.586667