Chemoinformaics analysis of Sesquiterpene II alcohol diglucoside (Compound 1)


Molecular Weight 546.654 nRot 7
Heavy Atom Molecular Weight 500.286 nRig 23
Exact Molecular Weight 546.304 nRing 4
Solubility: LogS -2.483 nHRing 2
Solubility: LogP 0.599 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 84.5845
nHD 7 BPOL 53.0915
QED 0.203
Synth 5.216
Natural Product Likeliness 2.096
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.157
HIA 0.96
CACO-2 -5.239
MDCK 0.000211486
BBB 0.16
PPB 0.783028
VDSS 0.465
FU 0.144785
CYP1A2-inh 0.001
CYP1A2-sub 0.067
CYP2c19-inh 0.002
CYP2c19-sub 0.155
CYP2c9-inh 0
CYP2c9-sub 0.121
CYP2d6-inh 0
CYP2d6-sub 0.107
CYP3a4-inh 0.004
CYP3a4-sub 0.057
CL 1.128
T12 0.139
hERG 0.026
Ames 0.125
ROA 0.107
SkinSen 0.014
Carcinogencity 0.088
EI 0.005
Respiratory 0.038
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.725905