Chemoinformaics analysis of Ricinoleic Acid


Molecular Weight 298.467 nRot 15
Heavy Atom Molecular Weight 264.195 nRig 2
Exact Molecular Weight 298.251 nRing 0
Solubility: LogS -4.38 nHRing 0
Solubility: LogP 5.459 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 55.137
nHD 2 BPOL 34.977
QED 0.327
Synth 2.699
Natural Product Likeliness 1.614
NR-PPAR-gamma 0.985
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.024
HIA 0.025
CACO-2 -4.999
MDCK 0.0000361
BBB 0.406
PPB 0.97543
VDSS 0.502
FU 0.0168984
CYP1A2-inh 0.088
CYP1A2-sub 0.184
CYP2c19-inh 0.035
CYP2c19-sub 0.079
CYP2c9-inh 0.196
CYP2c9-sub 0.984
CYP2d6-inh 0.003
CYP2d6-sub 0.071
CYP3a4-inh 0.027
CYP3a4-sub 0.017
CL 6.068
T12 0.742
hERG 0.027
Ames 0.004
ROA 0.004
SkinSen 0.933
Carcinogencity 0.073
EI 0.963
Respiratory 0.234
NR-Aromatase 0.118
Antiviral Yes
Prediction 0.555603