Chemoinformaics analysis of dihydroxyagarofuran


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -3.938 nHRing 1
Solubility: LogP 4.919 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 0 BPOL 27.8194
QED 0.598
Synth 5.396
Natural Product Likeliness 3.082
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.735
Pgp-sub 0
HIA 0.004
CACO-2 -4.632
MDCK 0.0000186
BBB 0.137
PPB 0.946339
VDSS 1.504
FU 0.0358704
CYP1A2-inh 0.136
CYP1A2-sub 0.642
CYP2c19-inh 0.249
CYP2c19-sub 0.938
CYP2c9-inh 0.226
CYP2c9-sub 0.226
CYP2d6-inh 0.064
CYP2d6-sub 0.331
CYP3a4-inh 0.596
CYP3a4-sub 0.551
CL 12.84
T12 0.108
hERG 0.066
Ames 0.009
ROA 0.045
SkinSen 0.817
Carcinogencity 0.627
EI 0.928
Respiratory 0.951
NR-Aromatase 0.348
Antiviral Yes
Prediction 0.861937