Chemoinformaics analysis of Phragmalin 3-isobutyrate 30-propionate


Molecular Weight 686.751 nRot 7
Heavy Atom Molecular Weight 640.383 nRig 0
Exact Molecular Weight 686.294 nRing 8
Solubility: LogS -6.935 nHRing 4
Solubility: LogP 7.417 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 3
No. of Carbon atom 36 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 101.218
nHD 1 BPOL 63.5075
QED 0.401
Synth 2.331
Natural Product Likeliness 0.957
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.463
MDCK 0.00000908
BBB 0.292
PPB 0.980382
VDSS 3.1
FU 0.0226621
CYP1A2-inh 0.368
CYP1A2-sub 0.206
CYP2c19-inh 0.434
CYP2c19-sub 0.618
CYP2c9-inh 0.327
CYP2c9-sub 0.958
CYP2d6-inh 0.045
CYP2d6-sub 0.037
CYP3a4-inh 0.158
CYP3a4-sub 0.104
CL 5.924
T12 0.072
hERG 0.07
Ames 0.005
ROA 0.027
SkinSen 0.923
Carcinogencity 0.04
EI 0.961
Respiratory 0.283
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.900405