Chemoinformaics analysis of Dihydrosterculic acid


Molecular Weight 296.495 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 0
Exact Molecular Weight 296.272 nRing 1
Solubility: LogS -2.594 nHRing 0
Solubility: LogP 3.489 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 57.3385
nHD 1 BPOL 36.9835
QED 0.652
Synth 2.772
Natural Product Likeliness 1.148
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.179
MDCK 0.0000196
BBB 0.917
PPB 0.784126
VDSS 1.479
FU 0.211134
CYP1A2-inh 0.475
CYP1A2-sub 0.717
CYP2c19-inh 0.221
CYP2c19-sub 0.922
CYP2c9-inh 0.273
CYP2c9-sub 0.749
CYP2d6-inh 0.016
CYP2d6-sub 0.121
CYP3a4-inh 0.125
CYP3a4-sub 0.231
CL 12.301
T12 0.436
hERG 0.023
Ames 0.004
ROA 0.016
SkinSen 0.174
Carcinogencity 0.061
EI 0.981
Respiratory 0.018
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.538234