Chemoinformaics analysis of Methyl ricinoleate


Molecular Weight 312.494 nRot 15
Heavy Atom Molecular Weight 276.206 nRig 2
Exact Molecular Weight 312.266 nRing 0
Solubility: LogS -5.497 nHRing 0
Solubility: LogP 5.864 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 3 APOL 58.1405
nHD 1 BPOL 38.7195
QED 0.258
Synth 2.723
Natural Product Likeliness 1.485
NR-PPAR-gamma 0.767
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.879
HIA 0.013
CACO-2 -4.629
MDCK 0.0000286
BBB 0.292
PPB 0.965611
VDSS 0.745
FU 0.021411
CYP1A2-inh 0.829
CYP1A2-sub 0.219
CYP2c19-inh 0.385
CYP2c19-sub 0.072
CYP2c9-inh 0.404
CYP2c9-sub 0.925
CYP2d6-inh 0.022
CYP2d6-sub 0.075
CYP3a4-inh 0.532
CYP3a4-sub 0.06
CL 10.094
T12 0.483
hERG 0.146
Ames 0.005
ROA 0.003
SkinSen 0.963
Carcinogencity 0.105
EI 0.848
Respiratory 0.356
NR-Aromatase 0.063
Antiviral No
Prediction 0.53154