Chemoinformaics analysis of HENEICOSANOIC-ACID-METHYL-ESTER


Molecular Weight 410.727 nRot 25
Heavy Atom Molecular Weight 356.295 nRig 1
Exact Molecular Weight 410.412 nRing 0
Solubility: LogS -6.985 nHRing 0
Solubility: LogP 11.147 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 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 1 APOL 82.7008
nHD 1 BPOL 55.0412
QED 0.152
Synth 1.683
Natural Product Likeliness 0.239
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.246
MDCK 0.00000661
BBB 0.004
PPB 0.991059
VDSS 2.096
FU 0.00566984
CYP1A2-inh 0.066
CYP1A2-sub 0.14
CYP2c19-inh 0.16
CYP2c19-sub 0.049
CYP2c9-inh 0.032
CYP2c9-sub 0.996
CYP2d6-inh 0.04
CYP2d6-sub 0.02
CYP3a4-inh 0.075
CYP3a4-sub 0.005
CL 2.875
T12 0.133
hERG 0.286
Ames 0.004
ROA 0.009
SkinSen 0.965
Carcinogencity 0.024
EI 0.914
Respiratory 0.754
NR-Aromatase 0.106
Antiviral No
Prediction 0.600708