Chemoinformaics analysis of Tetrahydrofurospongin-2


Molecular Weight 330.468 nRot 12
Heavy Atom Molecular Weight 300.228 nRig 11
Exact Molecular Weight 330.219 nRing 2
Solubility: LogS -5.224 nHRing 2
Solubility: LogP 5.243 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 3 APOL 57.4798
nHD 0 BPOL 34.4362
QED 0.491
Synth 3.563
Natural Product Likeliness 0.885
NR-PPAR-gamma 0.872
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.98
Pgp-sub 0.016
HIA 0.016
CACO-2 -4.628
MDCK 0.0000168
BBB 0.375
PPB 0.970733
VDSS 1.55
FU 0.00962101
CYP1A2-inh 0.608
CYP1A2-sub 0.273
CYP2c19-inh 0.806
CYP2c19-sub 0.049
CYP2c9-inh 0.838
CYP2c9-sub 0.118
CYP2d6-inh 0.541
CYP2d6-sub 0.54
CYP3a4-inh 0.536
CYP3a4-sub 0.198
CL 12.877
T12 0.454
hERG 0.055
Ames 0.012
ROA 0.978
SkinSen 0.066
Carcinogencity 0.823
EI 0.262
Respiratory 0.969
NR-Aromatase 0.007
Antiviral No
Prediction 0.590182