Chemoinformaics analysis of CINNAMYL RICINOLEATE


Molecular Weight 414.63 nRot 18
Heavy Atom Molecular Weight 372.294 nRig 9
Exact Molecular Weight 414.313 nRing 1
Solubility: LogS -6.244 nHRing 0
Solubility: LogP 7.375 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 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 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 75.5013
nHD 1 BPOL 44.7387
QED 0.156
Synth 2.918
Natural Product Likeliness 1.181
NR-PPAR-gamma 0.736
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.596
Pgp-sub 0.974
HIA 0.012
CACO-2 -4.735
MDCK 0.0000238
BBB 0.205
PPB 0.983857
VDSS 1.248
FU 0.00769985
CYP1A2-inh 0.758
CYP1A2-sub 0.18
CYP2c19-inh 0.5
CYP2c19-sub 0.055
CYP2c9-inh 0.37
CYP2c9-sub 0.929
CYP2d6-inh 0.169
CYP2d6-sub 0.132
CYP3a4-inh 0.681
CYP3a4-sub 0.116
CL 9.693
T12 0.347
hERG 0.442
Ames 0.005
ROA 0.008
SkinSen 0.985
Carcinogencity 0.199
EI 0.342
Respiratory 0.817
NR-Aromatase 0.226
Antiviral Yes
Prediction 0.615956