Chemoinformaics analysis of 2,3,11,13-Tetrahydrohelenalin


Molecular Weight 266.337 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 266.152 nRing 3
Solubility: LogS -1.925 nHRing 1
Solubility: LogP 1.298 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 42.9274
nHD 1 BPOL 25.5426
QED 0.676
Synth 4.499
Natural Product Likeliness 3.146
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.506
Pgp-sub 0.109
HIA 0.008
CACO-2 -4.656
MDCK 0.000047
BBB 0.981
PPB 0.490661
VDSS 0.756
FU 0.544135
CYP1A2-inh 0.07
CYP1A2-sub 0.343
CYP2c19-inh 0.02
CYP2c19-sub 0.846
CYP2c9-inh 0.013
CYP2c9-sub 0.126
CYP2d6-inh 0.006
CYP2d6-sub 0.268
CYP3a4-inh 0.098
CYP3a4-sub 0.368
CL 9.427
T12 0.877
hERG 0.052
Ames 0.016
ROA 0.573
SkinSen 0.329
Carcinogencity 0.159
EI 0.199
Respiratory 0.401
NR-Aromatase 0.073
Antiviral Yes
Prediction 0.730216