Chemoinformaics analysis of 6alpha-Hydroxyraumacline


Molecular Weight 342.439 nRot 1
Heavy Atom Molecular Weight 316.231 nRig 24
Exact Molecular Weight 342.194 nRing 5
Solubility: LogS -2.793 nHRing 4
Solubility: LogP 1.996 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 5 APOL 55.3426
nHD 3 BPOL 30.0994
QED 0.744
Synth 5.4
Natural Product Likeliness 1.096
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.978
HIA 0.716
CACO-2 -5.108
MDCK 0.0000049
BBB 0.847
PPB 0.762878
VDSS 3.347
FU 0.297059
CYP1A2-inh 0.193
CYP1A2-sub 0.723
CYP2c19-inh 0.085
CYP2c19-sub 0.914
CYP2c9-inh 0.106
CYP2c9-sub 0.273
CYP2d6-inh 0.017
CYP2d6-sub 0.461
CYP3a4-inh 0.188
CYP3a4-sub 0.723
CL 5.436
T12 0.186
hERG 0.332
Ames 0.871
ROA 0.617
SkinSen 0.169
Carcinogencity 0.266
EI 0.012
Respiratory 0.87
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.629307