Chemoinformaics analysis of 1,2-Dihydrovomilenine


Molecular Weight 352.434 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 26
Exact Molecular Weight 352.179 nRing 7
Solubility: LogS -3.546 nHRing 5
Solubility: LogP 1.794 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 21 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 5 APOL 55.679
nHD 2 BPOL 28.961
QED 0.598
Synth 6.662
Natural Product Likeliness 2.222
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.046
Pgp-sub 0.924
HIA 0.962
CACO-2 -5.212
MDCK 0.0000111
BBB 0.026
PPB 0.831569
VDSS 1.369
FU 0.166476
CYP1A2-inh 0.116
CYP1A2-sub 0.055
CYP2c19-inh 0.124
CYP2c19-sub 0.084
CYP2c9-inh 0.348
CYP2c9-sub 0.104
CYP2d6-inh 0.058
CYP2d6-sub 0.65
CYP3a4-inh 0.73
CYP3a4-sub 0.437
CL 4.068
T12 0.199
hERG 0.036
Ames 0.076
ROA 0.843
SkinSen 0.265
Carcinogencity 0.052
EI 0.01
Respiratory 0.921
NR-Aromatase 0.001
Antiviral No
Prediction 0.671817