Chemoinformaics analysis of Phragmalin 3,30-diisobutyrate


Molecular Weight 700.778 nRot 7
Heavy Atom Molecular Weight 652.394 nRig 18
Exact Molecular Weight 700.31 nRing 8
Solubility: LogS -3.842 nHRing 4
Solubility: LogP 4.151 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 98 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 13 No. of Arom Bond 5
nHA 13 APOL 104.222
nHD 1 BPOL 65.5139
QED 0.442
Synth 2.872
Natural Product Likeliness 1.509
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.081
HIA 0.02
CACO-2 -5.176
MDCK 0.0000114
BBB 0.006
PPB 0.974052
VDSS 0.575
FU 0.0302978
CYP1A2-inh 0.915
CYP1A2-sub 0.209
CYP2c19-inh 0.14
CYP2c19-sub 0.048
CYP2c9-inh 0.742
CYP2c9-sub 0.704
CYP2d6-inh 0.664
CYP2d6-sub 0.206
CYP3a4-inh 0.206
CYP3a4-sub 0.055
CL 6.219
T12 0.912
hERG 0.01
Ames 0.556
ROA 0.089
SkinSen 0.943
Carcinogencity 0.032
EI 0.922
Respiratory 0.116
NR-Aromatase 0.952
Antiviral Yes
Prediction 0.919317