Chemoinformaics analysis of 6,7-DEHYDROROYLEANONE


Molecular Weight 314.425 nRot 1
Heavy Atom Molecular Weight 288.217 nRig 17
Exact Molecular Weight 314.188 nRing 3
Solubility: LogS -4.145 nHRing 0
Solubility: LogP 5.492 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 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 3 No. of Arom Bond 0
nHA 3 APOL 53.1426
nHD 1 BPOL 27.8194
QED 0.508
Synth 4.261
Natural Product Likeliness 2.565
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.292
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.861
MDCK 0.0000253
BBB 0.02
PPB 1.00041
VDSS 3.26
FU 0.017513
CYP1A2-inh 0.513
CYP1A2-sub 0.654
CYP2c19-inh 0.277
CYP2c19-sub 0.555
CYP2c9-inh 0.495
CYP2c9-sub 0.903
CYP2d6-inh 0.422
CYP2d6-sub 0.51
CYP3a4-inh 0.301
CYP3a4-sub 0.33
CL 8.343
T12 0.156
hERG 0.024
Ames 0.083
ROA 0.253
SkinSen 0.937
Carcinogencity 0.311
EI 0.886
Respiratory 0.934
NR-Aromatase 0.876
Antiviral No
Prediction 0.709933