Chemoinformaics analysis of Anhydrofurospongin-1


Molecular Weight 312.453 nRot 10
Heavy Atom Molecular Weight 284.229 nRig 12
Exact Molecular Weight 312.209 nRing 2
Solubility: LogS -5.477 nHRing 2
Solubility: LogP 7.233 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 10
nHA 2 APOL 55.3442
nHD 0 BPOL 31.5618
QED 0.468
Synth 2.955
Natural Product Likeliness 1.469
NR-PPAR-gamma 0.239
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.998
Pgp-sub 0.706
HIA 0.005
CACO-2 -4.558
MDCK 0.0000184
BBB 0.035
PPB 0.955023
VDSS 4.933
FU 0.0403634
CYP1A2-inh 0.954
CYP1A2-sub 0.158
CYP2c19-inh 0.818
CYP2c19-sub 0.051
CYP2c9-inh 0.761
CYP2c9-sub 0.182
CYP2d6-inh 0.734
CYP2d6-sub 0.241
CYP3a4-inh 0.77
CYP3a4-sub 0.184
CL 12.045
T12 0.198
hERG 0.131
Ames 0.007
ROA 0.981
SkinSen 0.046
Carcinogencity 0.763
EI 0.446
Respiratory 0.814
NR-Aromatase 0.021
Antiviral No
Prediction 0.636118