Chemoinformaics analysis of STEARIC-ACID-BUTYL-ESTER


Molecular Weight 340.592 nRot 19
Heavy Atom Molecular Weight 296.24 nRig 1
Exact Molecular Weight 340.334 nRing 0
Solubility: LogS -7.148 nHRing 0
Solubility: LogP 9.061 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 67.6829
nHD 0 BPOL 46.7451
QED 0.179
Synth 1.85
Natural Product Likeliness 0.138
NR-PPAR-gamma 0.06
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.936
MDCK 0.0000117
BBB 0.05
PPB 0.970779
VDSS 2.798
FU 0.0143499
CYP1A2-inh 0.168
CYP1A2-sub 0.17
CYP2c19-inh 0.328
CYP2c19-sub 0.057
CYP2c9-inh 0.104
CYP2c9-sub 0.937
CYP2d6-inh 0.277
CYP2d6-sub 0.031
CYP3a4-inh 0.292
CYP3a4-sub 0.042
CL 5.534
T12 0.137
hERG 0.413
Ames 0.004
ROA 0.028
SkinSen 0.963
Carcinogencity 0.046
EI 0.957
Respiratory 0.85
NR-Aromatase 0.105
Antiviral No
Prediction 0.577122