Chemoinformaics analysis of Hentriacontane-12,14-dione


Molecular Weight 464.819 nRot 28
Heavy Atom Molecular Weight 404.339 nRig 2
Exact Molecular Weight 464.459 nRing 0
Solubility: LogS -6.431 nHRing 0
Solubility: LogP 11.199 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 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 93.3816
nHD 0 BPOL 61.9284
QED 0.085
Synth 1.908
Natural Product Likeliness 0.421
NR-PPAR-gamma 0.97
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -5.319
MDCK 0.00000471
BBB 0.003
PPB 0.9734
VDSS 1.479
FU 0.0062
CYP1A2-inh 0.041
CYP1A2-sub 0.15
CYP2c19-inh 0.118
CYP2c19-sub 0.042
CYP2c9-inh 0.041
CYP2c9-sub 0.984
CYP2d6-inh 0.043
CYP2d6-sub 0.014
CYP3a4-inh 0.218
CYP3a4-sub 0.018
CL 5.273
T12 0.238
hERG 0.375
Ames 0.009
ROA 0.011
SkinSen 0.964
Carcinogencity 0.027
EI 0.917
Respiratory 0.978
NR-Aromatase 0.04
Antiviral No
Prediction 0.571582