Chemoinformaics analysis of Dihydrofurospongin-2


Molecular Weight 328.452 nRot 11
Heavy Atom Molecular Weight 300.228 nRig 12
Exact Molecular Weight 328.204 nRing 2
Solubility: LogS -5.207 nHRing 2
Solubility: LogP 4.854 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 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 28 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 56.1462
nHD 0 BPOL 32.4298
QED 0.492
Synth 3.432
Natural Product Likeliness 1.415
NR-PPAR-gamma 0.648
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.033
HIA 0.014
CACO-2 -4.644
MDCK 0.0000201
BBB 0.051
PPB 0.950734
VDSS 2.548
FU 0.00846759
CYP1A2-inh 0.917
CYP1A2-sub 0.475
CYP2c19-inh 0.904
CYP2c19-sub 0.061
CYP2c9-inh 0.924
CYP2c9-sub 0.177
CYP2d6-inh 0.734
CYP2d6-sub 0.665
CYP3a4-inh 0.618
CYP3a4-sub 0.254
CL 11.545
T12 0.794
hERG 0.051
Ames 0.008
ROA 0.915
SkinSen 0.38
Carcinogencity 0.857
EI 0.411
Respiratory 0.973
NR-Aromatase 0.014
Antiviral No
Prediction 0.598743