Chemoinformaics analysis of BEHENIC ACID METHYL ESTER


Molecular Weight 354.619 nRot 20
Heavy Atom Molecular Weight 308.251 nRig 1
Exact Molecular Weight 354.35 nRing 0
Solubility: LogS -7.197 nHRing 0
Solubility: LogP 9.682 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 70.6865
nHD 0 BPOL 48.7515
QED 0.164
Synth 1.754
Natural Product Likeliness 0.193
NR-PPAR-gamma 0.095
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.047
MDCK 0.00000879
BBB 0.06
PPB 0.969988
VDSS 3.467
FU 0.0121457
CYP1A2-inh 0.116
CYP1A2-sub 0.171
CYP2c19-inh 0.237
CYP2c19-sub 0.059
CYP2c9-inh 0.077
CYP2c9-sub 0.96
CYP2d6-inh 0.267
CYP2d6-sub 0.032
CYP3a4-inh 0.255
CYP3a4-sub 0.032
CL 4.634
T12 0.098
hERG 0.437
Ames 0.006
ROA 0.015
SkinSen 0.968
Carcinogencity 0.036
EI 0.925
Respiratory 0.865
NR-Aromatase 0.052
Antiviral No
Prediction 0.591335