Chemoinformaics analysis of 6BETA,7ALPHA-DIHYDROXYROYLEANONE


Molecular Weight 348.439 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 17
Exact Molecular Weight 348.194 nRing 3
Solubility: LogS -3.936 nHRing 0
Solubility: LogP 3.923 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 56.0802
nHD 3 BPOL 29.8258
QED 0.459
Synth 4.322
Natural Product Likeliness 2.416
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.03
Pgp-sub 0.013
HIA 0.032
CACO-2 -4.903
MDCK 0.0000166
BBB 0.092
PPB 0.996576
VDSS 1.537
FU 0.0211999
CYP1A2-inh 0.082
CYP1A2-sub 0.794
CYP2c19-inh 0.032
CYP2c19-sub 0.556
CYP2c9-inh 0.244
CYP2c9-sub 0.614
CYP2d6-inh 0.161
CYP2d6-sub 0.213
CYP3a4-inh 0.12
CYP3a4-sub 0.203
CL 1.304
T12 0.155
hERG 0.002
Ames 0.134
ROA 0.099
SkinSen 0.901
Carcinogencity 0.036
EI 0.726
Respiratory 0.688
NR-Aromatase 0.921
Antiviral Yes
Prediction 0.565506