Chemoinformaics analysis of DIHYDROYASHABUSHIKETOL


Molecular Weight 282.383 nRot 8
Heavy Atom Molecular Weight 260.207 nRig 13
Exact Molecular Weight 282.162 nRing 2
Solubility: LogS -3.785 nHRing 0
Solubility: LogP 2.988 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 48.0034
nHD 1 BPOL 22.9386
QED 0.803
Synth 2.225
Natural Product Likeliness 0.946
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.917
Pgp-sub 0.997
HIA 0.042
CACO-2 -4.704
MDCK 0.0000193
BBB 0.768
PPB 0.952248
VDSS 0.875
FU 0.0109011
CYP1A2-inh 0.664
CYP1A2-sub 0.548
CYP2c19-inh 0.91
CYP2c19-sub 0.066
CYP2c9-inh 0.705
CYP2c9-sub 0.262
CYP2d6-inh 0.031
CYP2d6-sub 0.285
CYP3a4-inh 0.056
CYP3a4-sub 0.582
CL 12.313
T12 0.849
hERG 0.15
Ames 0.083
ROA 0.014
SkinSen 0.59
Carcinogencity 0.151
EI 0.833
Respiratory 0.072
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.54783