Chemoinformaics analysis of 23-METHYL-3-DOTRIACONTANONE


Molecular Weight 478.89 nRot 29
Heavy Atom Molecular Weight 412.362 nRig 1
Exact Molecular Weight 478.511 nRing 0
Solubility: LogS -7.733 nHRing 0
Solubility: LogP 13.054 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 99.9203
nHD 0 BPOL 67.0797
QED 0.098
Synth 2.573
Natural Product Likeliness 0.518
NR-PPAR-gamma 0.218
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.332
MDCK 0.00000302
BBB 0.003
PPB 0.993586
VDSS 3.684
FU 0.0056317
CYP1A2-inh 0.03
CYP1A2-sub 0.129
CYP2c19-inh 0.096
CYP2c19-sub 0.046
CYP2c9-inh 0.024
CYP2c9-sub 0.973
CYP2d6-inh 0.026
CYP2d6-sub 0.021
CYP3a4-inh 0.168
CYP3a4-sub 0.014
CL 4.769
T12 0.017
hERG 0.63
Ames 0.005
ROA 0.006
SkinSen 0.971
Carcinogencity 0.013
EI 0.898
Respiratory 0.702
NR-Aromatase 0.061
Antiviral No
Prediction 0.607754