Chemoinformaics analysis of (6S,9R)-vomifoliol


Molecular Weight 224.3 nRot 2
Heavy Atom Molecular Weight 204.14 nRig 8
Exact Molecular Weight 224.141 nRing 1
Solubility: LogS -1.566 nHRing 0
Solubility: LogP 1.225 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 37.4519
nHD 2 BPOL 20.9321
QED 0.7
Synth 4.159
Natural Product Likeliness 3.112
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.019
HIA 0.009
CACO-2 -4.472
MDCK 0.0000257
BBB 0.932
PPB 0.684174
VDSS 1.232
FU 0.344669
CYP1A2-inh 0.019
CYP1A2-sub 0.463
CYP2c19-inh 0.074
CYP2c19-sub 0.874
CYP2c9-inh 0.033
CYP2c9-sub 0.334
CYP2d6-inh 0.002
CYP2d6-sub 0.358
CYP3a4-inh 0.015
CYP3a4-sub 0.607
CL 3.339
T12 0.779
hERG 0.01
Ames 0.023
ROA 0.36
SkinSen 0.188
Carcinogencity 0.886
EI 0.096
Respiratory 0.348
NR-Aromatase 0.115
Antiviral Yes
Prediction 0.768707