Chemoinformaics analysis of 25-methyl triacont-10-one


Molecular Weight 450.836 nRot 27
Heavy Atom Molecular Weight 388.34 nRig 1
Exact Molecular Weight 450.48 nRing 0
Solubility: LogS -7.512 nHRing 0
Solubility: LogP 12.29 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 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 1 No. of Arom Bond 0
nHA 1 APOL 93.9132
nHD 0 BPOL 63.0668
QED 0.114
Synth 2.481
Natural Product Likeliness 0.484
NR-PPAR-gamma 0.43
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.209
MDCK 0.00000368
BBB 0.004
PPB 0.986785
VDSS 3.265
FU 0.00666016
CYP1A2-inh 0.038
CYP1A2-sub 0.136
CYP2c19-inh 0.105
CYP2c19-sub 0.05
CYP2c9-inh 0.031
CYP2c9-sub 0.975
CYP2d6-inh 0.027
CYP2d6-sub 0.022
CYP3a4-inh 0.171
CYP3a4-sub 0.016
CL 4.867
T12 0.033
hERG 0.472
Ames 0.003
ROA 0.009
SkinSen 0.963
Carcinogencity 0.015
EI 0.906
Respiratory 0.773
NR-Aromatase 0.058
Antiviral No
Prediction 0.71