Chemoinformaics analysis of epi-Tulipinolide diepoxide


Molecular Weight 322.357 nRot 1
Heavy Atom Molecular Weight 300.181 nRig 21
Exact Molecular Weight 322.142 nRing 4
Solubility: LogS -3.088 nHRing 3
Solubility: LogP 1.489 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 17 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 47.8714
nHD 0 BPOL 30.7506
QED 0.414
Synth 5.135
Natural Product Likeliness 3.583
NR-PPAR-gamma 0.739
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0
HIA 0.011
CACO-2 -5.081
MDCK 0.0000375
BBB 0.188
PPB 0.461744
VDSS 1.523
FU 0.44396
CYP1A2-inh 0.036
CYP1A2-sub 0.109
CYP2c19-inh 0.041
CYP2c19-sub 0.351
CYP2c9-inh 0.059
CYP2c9-sub 0.029
CYP2d6-inh 0.118
CYP2d6-sub 0.116
CYP3a4-inh 0.31
CYP3a4-sub 0.272
CL 3.851
T12 0.81
hERG 0.083
Ames 0.519
ROA 0.326
SkinSen 0.859
Carcinogencity 0.127
EI 0.394
Respiratory 0.961
NR-Aromatase 0.85
Antiviral Yes
Prediction 0.788437